Pentoxifylline 己酮可可碱

CAS 6493-05-6 MFCD00063379

化学结构图

6493-05-6
SMILES: CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O

化学属性

Mol. FormulaC13H18N4O3
Mol. Weight278
Appearance 白色针状结晶。熔点105℃。易溶于水、苯、乙醇、氯仿，微溶于乙醇。无臭，味苦。 solid
SolubilityH2O: >=43 mg/mL
Melting Point103.0 to 107.0 deg-C

别名和识别编码

Chemical NamePentoxifylline
MDL NumberMFCD00063379
CAS Number6493-05-6
Synonym BL 191 bl191 Pentoxiphyllium 1-(5-oxohexyl)-Theobromine 1-(5-Oxohexyl)theobromine PENTOXIFYLLINE Pentoxyphylline 3,7-二氢-3,7-二甲基-1-(5-氧己基)-1H-嘌呤-2,6-二酮 3,7-DIHYDRO-3,7-DIMETHYL-1-(5-OXOHEXYL)-1H-PURINE-2,6-DIONE 3,7-Dimethyl-1-(5-oxohexyl)purine-2,6-dione; 3,9-Dimethyl-1-(5-oxohexyl)-2,3,6,9-tetrahydro-1H-purine-2,6-dione 已酮可可豆碱 Pentoxifylline 1-(5-oxohexyl)-theobromin 3,7-Dimethyl-1-(5-oxohexyl)xanthine Trental PENTOXYIFYLLINE 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(5-oxohexyl)- 1-(5-氧代己基)可可碱 PENTOXYFYLLINE Oxpentifylline Dimethyloxohexylxanthine 已酮可可碱 Pentoxifyllin Azupentat 3,7-Dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione 3,7-Dihydro-3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6-dione 1-(5-Oxohexyl)-3,7-dimethylxanthine TRENTAL PENTOXYPHYLINE PTX 己酮可可碱 3,7-Dimethyl-1-(5-oxohexyl)xanthine 3,7-dihydro-3,7-dimethyl-1-(5-oxohexyl)-1h-purine-6-dione 3,7-Dimethyl-1-(5-oxohexyl)-1H,3H-purin-2,6-dione Vazofirin Trental
PubChem Substance ID4740
EC Number229-374-5
Chemical Name Translation己酮可可碱
Reaxys-RN558929
Merck Number7136
Wiswesser Line NotationT56 BN DN FNVNVJ B1 F1 H4V1
Beilstein Registry Number0558929
LabNetwork Molecule IDLN00832312
InChIInChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
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分类

  • {SNA} App
  • {SNA} Analytical Standards,
  • {SNA} Analytical Standards, Chromatography, Pharmaceutical Standards, Pharmacopeia Standards, USP Standards, USP Standards P - R, 分析/色谱
  • {SNA} Approved Therapeutics/Drug Candidates, Cyclic Nucleotide Metabolism,
  • {SNA} Analytical Standards, Chromatography, EP Standards, EP Standards P - R, Pharmaceutical Standards, Pharmacopeia Standards, 分析/色谱
  • {SNA} Approved Therapeutics/Drug Candidates, Bioactive Small Molecule Alphabetical Index, Cyclic Nucleotide Metabolism, G Proteins and Cyclic Nucleotides, P-PH, Phosphodiesterase Inhibitors, Sanofi Aventis, 生物活性小分子, 细胞信号转导和神经科学,

相关文献及参考

  • [2]. A Ward, et al. Pentoxifylline. A review of its pharmacodynamic and pharmacokinetic properties, and its therapeutic efficacy. Drugs. 1987 Jul;34(1):50-97.
  • [3]. Yessica Cristina Castellanos-Esparza, et al. Synergistic promoting effects of pentoxifylline and simvastatin on the apoptosis of triple-negative MDA-MB-231 breast cancer cells. Int J Oncol. 2018 Apr;52(4):1246-1254.
  • [4]. Shabnam Movassaghi, et al. Effect of Pentoxifylline on Ischemia- induced Brain Damage and Spatial Memory Impairment in Rat. Iran J Basic Med Sci. 2012 Sep-Oct; 15(5): 1083-1090.
  • [1]. Iffat Hassan, et al. Pentoxifylline and its applications in dermatology. Indian Dermatol Online J. 2014 Oct-Dec; 5(4): 510–516.
  • [1]. Iffat Hassan, et al. Pentoxifylline and its applications in dermatology. Indian Dermatol Online J. 2014 Oct-Dec; 5(4): 510–516.
  • [2]. A Ward, et al. Pentoxifylline. A review of its pharmacodynamic and pharmacokinetic properties, and its therapeuti

安全信息

GHS Symbol
Hazard statements
  • H302 Harmful if swallowed 吞食有害
WGK Germany3
Signal word Warning
RTECSXH2475000
Personal Protective Equipment dust mask type N95 (US), Eyeshields, Gloves
Safety Statements
  • S36 Wear suitable protective clothing 穿戴适当的防护服；
Hazard Codes Xn
Risk Statements
  • R22 Harmful if swallowed 吞咽有害
Precautionary statements
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
  • P301+P312+P330
  • P270 Do not eat, drink or smoke when using this product. 使用本产品时不要吃东西，喝水或吸烟。
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 239 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   ARZNAD Arzneimittel-Forschung. Drug Research.  (Editio Cantor Verlag,
   Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.)  V.1-    1951-
   Volume(issue)/page/year: 21,1446,1971

TYPE OF TEST            : LD50 - Lethal

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 231 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   ARZNAD Arzneimittel-Forschung. Drug Research.  (Editio Cantor Verlag,
   Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.)  V.1-    1951-
   Volume(issue)/page/year: 21,1446,

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 1225 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   NIIRDN Drugs in Japan (Ethical Drugs).  (Yakugyo Jiho Co., Ltd., Tokyo,
   Japan)  Volume(issue)/page/year: 6,779,1982

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 230 mg/kg
TOXIC EFFECTS :
   Behavioral - changes in motor activity (specific assay)
   Lungs, Thorax, or Respiration - respiratory depression
REFERENCE :
   YACHDS Yakuri to Chiryo.  Pharmacology and Therapeutics.  (Raifu Saiensu
   Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan)  V.1-    1972-
   Volume(issue)/page/year: 9,13,1981

TYPE OF TEST            : LD

TYPE OF TEST            : DNA inhibition
TEST SYSTEM             : Human Cells - not otherwise specified
DOSE/DURATION           : 4 mmol/L
REFERENCE :
   BIOJAU Biophysical Journal.  (Rockefeller Univ. Press, 1230 York Ave., New
   York, NY 10021) V.1-    1960-  Volume(issue)/page/year: 35,665,1981

TYPE OF TEST            : Mutation in mammalian somatic cells
TEST SYSTEM             : Rodent - hamster Lung
DOSE/DURATION           : 10 gm/L
REFERENCE :
   NEOLA4 Neoplasma.  (Karger-Libri, P.O. Box, CH-4009 Basel, Switzerland) V.4-
      1957-  Volume(issue)/page/year: 33,699,1986

TYPE OF TEST            : Unscheduled DNA synthesis
TEST SYSTEM             : Human Cells - not otherwise specified
DOSE/DURATION           : 1 mmol/L
REFERENCE :
   BIOJAU Biophysical Journal.  (Rockefeller Univ. Press, 1230 York Ave., New
   York, NY 10021) V.1-    1960-  Volume(issue)/page/year: 35,665,1981

TYPE OF TEST            : DNA inhibition
TEST SYSTEM             : Rodent - hamster Lung
DOSE/DURATION           : 7 gm/L
REFERENCE :
   MUREAV Mutation Research.  (Elsevier Science Pub. B.V., POB 211, 1000 AE
   Amsterdam, Netherlands) V.1-    1964-  Volume(issue)/page/year: 322,275,1994

TYPE OF TEST            : Cytogenetic analysis
TEST SYSTEM             : Rodent - hamster Lung
DOSE/DURATION           : 500 mg/L
REFERENCE :
   MUREAV Mutation Research.  (Elsevier Science Pub. B.V., POB 211, 1000 AE
   Amsterdam, Netherlands) V.1-    1964-  Volume(issue)/page/year: 322,275,1994

TYPE OF TEST            : DNA inhibition
TEST SYSTEM             : Human Fibroblast
DOSE/DURATION           : 10 gm/L
REFERENCE :
   NEOLA4 Neoplasma.  (Karger-Libri, P.O. Box, CH-4009 Basel, Switzerland) V.4-
      1957-  Volume(issue)/page/year: 33,699,1986

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE                    : 6270 mg/kg
SEX/DURATION            : female 6-16 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Fertility - post-implantation mortality (e.g. dead and/or
   resorbed implants per total number of implants)
REFERENCE :
   ARZNAD Arzneimittel-Forschung. Drug Research.  (Editio Cantor Verlag,
   Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.)  V.1-    1951-
   Volume(issue)/page/year: 21,1446,1971

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - rat
DOSE                    : 4500 mg/kg
SEX/DURATION            : male 30 day(s) pre-mating
TOXIC EFFECTS :
   Reproductive - Paternal Effects - prostate, seminal vesicle, Cowper's gland,
   accessory glands
REFERENCE :
   OYYAA2 Oyo Yakuri.  Pharmacometrics.  (Oyo Yakuri Kenkyukai, CPO Box 180,
   Sendai 980-91, Japan) V.1-    1967-  Volume(issue)/page/year: 16,557,1978

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - rat
DOSE                    : 300 mg/kg
SEX/DURATION            : female 9-14 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Specific Developmental Abnormalities - musculoskeletal system
REFERENCE :
   OYYAA2 Oyo Yakuri.  Pharmacometrics.  (Oyo Yakuri Kenkyukai, CPO Box 180,
   Sendai 980-91, Japan) V.1-    1967-  Volume(issue)/page/year: 10,773,1975

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - rabbit
DOSE                    : 78 mg/kg
SEX/DURATION            : female 6-18 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Fertility - post-implantation mortality (e.g. dead and/or
   re

其他信息

  • 用途一:该品为血管扩张药，能改善脑和四肢的血液循环。小鼠口服LD50为1385mg/kg。
  • 上游原料:乙酰乙酸乙酯 --> 1-溴-3-氯丙烷 --> 可可碱 --> 二氢吡喃
  • color:white
  • MOL 文件:6493-05-6.mol
  • 方法一:由1，3-溴氯丙烷与乙酰乙酸乙酯在80℃左右环合得到2-甲基-3-乙氧羰基-5，6-二氢吡喃，再将其开环、溴化生成1-溴-5-已酮，然后与可可碱钠盐缩合制成已酮可可碱。
  • Sigma Aldrich:6493-05-6(sigmaaldrich)

系列性分类

  1. Life Science 生命科学
  2. Cell Biology 细胞生物学
  3. Bioactive Small Molecules - Cell Biology
  4. P - Bioactive Small Molecules
  1. Life Science 生命科学
  2. Cell Biology 细胞生物学
  3. Cell Signaling and Neuroscience - Cell Biology
  4. G Proteins and Cyclic Nucleotides - Cell Signaling and Neuroscience
  5. Cyclic Nucleotide Metabolism - G Proteins and Cyclic Nucleotides
  6. Phosphodiesterase Inhibitors - Cyclic Nucleotide Metabolism
  1. Medical Research Areas
  2. Metabolism
  3. Phosphodiesterase (PDE)  (磷酸二酯酶)

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