CAS 83-67-0 MFCD00022830-Theobromine 99+% 3,7-二甲基-2,6-二氧嘌呤 TAO{mole}

Theobromine 99+% 3,7-二甲基-2,6-二氧嘌呤

CAS 83-67-0 MFCD00022830

化学结构图

SMILES: Cn1cnc2c1c(=O)[nH]c(=O)n2C

化学属性

Mol. Formula	C7H8N4O2
Mol. Weight	180
Melting Point	345-350
Density	1.5
TSCA	Yes
Flash Point	290-295°C
Appearance	solid 白色针状结晶或结晶性粉末，味苦。巧克力的主要苦味成分。熔点357℃，在290～295℃时升华。水中的溶解度约0.05%，在热水中约0.66%，在95%的乙醇中约0.045%，溶于碱溶液和浓酸中。甲基化后即为咖啡因。有兴奋和利尿作用。
Solubility	H2O: slightly soluble

别名和识别编码

Chemical Name	Theobromine 99+%
Synonym	2,6-DIHYDROXY-3,7-DIMETHYL-PURINE 2,6-Dihydroxy-3,7-dime 2,6-Dihydroxy-3,7-dimethylpurine 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione 3,7-Dimethylxanthine 2,6-二羟基-3,7-二甲基嘌呤 3,7-DIMETHYLXANTHINE 3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione 3,7-dihydro-3,7-dimethyl-1h-purine-2,6-dione 3,7-dimethyl-xanthin 3,7-二氢-3,7-二甲基-1H-嘌呤-2,6-二酮 3,7-二甲基-2,6-二氧嘌呤 3,7-二甲基黄嘌呤 3,7-二甲基黄嘌呤,3,7-DIMETHYLXANTHINE 6-dione,3,7-dihydro-3,7-dimethyl-1H-Purine-2 AKOS 91967 Diurobromine LABOTEST-BB LT00000138 SC 15090 Santheose Teobromin Theobromine Thesal Thesodate sc15090 {} {C 可可碱可可豆鹼咖啡碱, 柯柯豆碱, 3,7-二氢-3,7-二甲基-1H-嘌呤-2,6-二酮柯
MDL Number	MFCD00022830
CAS Number	83-67-0
EC Number	201-494-2
Merck Number	9282
Beilstein Registry Number	16464
PubChem Substance ID	5429
Chemical Name Translation	3,7-二甲基-2,6-二氧嘌呤
Reaxys-RN	16464
Wiswesser Line Notation	T56 BN DN FNVMVJ B1 F1
LabNetwork Molecule ID	LN00196095
InChI	InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)

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分类

{SNA} Alkaloid, Bioactive Small Molecules, Cell Signaling and Neuroscience, Cyclic Nucleotide Metabolism, G Proteins and Cyclic Nucleotides, Nutrition Research, Phosphodiesterase Inhibitors, Phytochemicals by Chemical Classification, Phytochemicals by Plant (Food/Spice/Herb), T,
{Chemicalbook} 生物化学品: 生化试剂: 生物碱
{SNA} Alkaloid, Bioactive Small Molecule Alphabetical Index, Cyclic Nucleotide Metabolism, G Proteins and Cyclic Nucleotides, Phosphodiesterase Inhibitors, Phytochemicals by Chemical Classification, Phytochemicals by Plant (Food/Spice/Herb), T, Theobroma cacao (Chocolate), 生物活性小分子, 细胞信号转导和神经科学, 细胞生物学, 营养研究

产品应用

磷酸二酯酶抑制剂；弱腺苷受体拮抗剂，平滑肌松弛剂。医药上可可碱具有利尿、心肌兴奋、血管舒张、平滑肌松弛等作用。

安全信息

RTECSXH2275000

Safety Statements

Risk Statements

GHS Symbol

WGK Germany1

Hazard statements

H302 Harmful if swallowed 吞食有害
H351 Suspected of causing cancer 怀疑致癌

Signal word

Personal Protective Equipment dust mask type N95 (US), Eyeshields, Gloves

Hazard Codes Xn

Precautionary statements

P201 Obtain special instructions before use. 使用前获取专门指示。
P202 Do not handle until all safety precautions have been read and understood. 已阅读并理解所有的安全预防措施之前，切勿操作。
P260 Do not breathe dust/fume/gas/mist/vapours/spray. 不要吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
P262 Do not get in eyes, on skin, or on clothing. 不要接触眼睛，皮肤或衣服。
P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
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。
P281 Use personal protective equipment as required. 使用所需的个人防护装备。
P301+P312
P301+P312+P330
P307+P311
P308+P313
P321 Specific treatment (see … on this label). 具体治疗（见本标签上的）。
P330 Rinse mouth. 漱口
P405 Store locked up. 上锁保管。
P501 Dispose of contents/container to..… 处理内容物/容器.....

Storage condition 储存温度2-8℃

TYPE OF TEST            : TDLo - Lowest pu

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Mammal - dog
DOSE/DURATION           : 300 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   TXAPA9 Toxicology and Applied Pharmacology.  (Academic Press, Inc., 1 E.
   First St., Duluth, MN 55802) V.1-    1959-  Volume(issue)/page/year:
   53,481,1980

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 837 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   GTPZAB Gigiena Truda i Professional'nye Zabolevaniya.  Labor Hygiene and
   Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR)
   V.1-36, 1957-1992. For publisher information, see MTPEEI
   Volume(issue)/page/year: 26(3),59,1982

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Subcutaneous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 530 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: 6,601,1956

TYPE OF TEST

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 552 mg/kg
TOXIC EFFECTS :
   Behavioral - convulsions or effect on seizure threshold
REFERENCE :
   ACPHEE Acta Pharmaceutica (Zagreb).  (Acta Pharmaceutica, Masarykova 2,
   41000 Zagreb, Croatia) V.42-    1992-  Volume(issue)/page/year: 46,93,1996

TYPE OF TEST            : Sister chromatid exchange
TEST SYSTEM             : Rodent - hamster Ovary
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: 169,105,1986

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            : Cytogenetic analysis
TEST SYSTEM             : Microorganism - not otherwise specified
DOSE/DURATION           : 300 ppm
REFERENCE :
   IJEBA6 Indian Journal of Experimental Biology.  (Publications & Information
   Directorate, CSIR, Hillside Rd., New Delhi 110 012, India)  V.1-

TYPE OF TEST            : Mutation in microorganisms
TEST SYSTEM             : Bacteria - Escherichia coli
DOSE/DURATION           : 150 mg/L
REFERENCE :
   CSHSAZ Cold Spring Harbor Symposia on Quantitative Biology.  (Cold Spring
   Harbor Laboratory, POB 100, Cold Spring Harbor, NY 11724)  V.1-    1933-
   Volume(issue)/page/year: 16,337,1952

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: 35,665,1

TYPE OF TEST            : Sister chromatid exchange
ROUTE OF EXPOSURE       : Oral
TEST SYSTEM             : Rodent - hamster
DOSE/DURATION           : 300 mg/kg
REFERENCE :
   EXPEAM Experientia.  (Birkhaeuser Verlag, POB 133, CH-4010 Basel,
   Switzerland)  V.1-    1945-  Volume(issue)/page/year: 38,600,1982

{haza

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE                    : 6300 mg/kg
SEX/DURATION            : female 1-21 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Effects on Newborn - live birth index (measured after birth)
   Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight
   gain)
REFERENCE :
   TOXID9 Toxicologist.  (Soc. of Toxicology, Inc., 475 Wolf Ledge Parkway,
   Akron, OH 44311) V.1-    1981-  Volume(issue)/page/year: 4,191,1984

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE                    : 500 mg/kg
SEX/DURATION            : female 13 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death,
   e.g., stunted fetus)
   Reproductive - Specific Developmental Abnormalities - craniofacial
   (including nose and tongue)
   Reproductive - Specific Developmental Abnormalities - musculoskeletal system
REFERENCE :
   OFAJAE Okajimas Folia Anatomica Japonica.  (Keio Univ., School of Medicine,
   Dept. of Anatomy, 35 Shinano-machi, Shinjuku-ku, Tokyo 160, Japan)  V.14-
   1936-  Volume(issue)/page/year: 46,167,1969

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rabbit
DOSE                    : 3 gm/kg
SEX/DURATION            : female 6-29 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death,
   e.g., stunted fetus)
REFERENCE :
   FCTOD7 Food and Chemical Toxicology.  (Pergamon Press Inc., Maxwell House,
   Fairview Park, Elmsford, NY 10523)  V.20-    1982- Volume(issue)/page/year:
   24,363,1986

TYPE OF TEST            : TDLo - Lowest published toxi

其他信息

Acros Organics:可可碱 Theobromine, 99%(83-67-0)
升华点:290-295 °C
FEMA:3591
图谱信息:可可碱(83-67-0)质谱(MS) 可可碱(83-67-0)红外图谱(IR1) 可可碱(83-67-0)红外图谱(IR2)
用途二:可可碱具有利尿、心肌兴奋、血管舒张、平滑肌松弛等作用。在食品中加工中用作苦味剂。
方法一:以甲基脲和氰乙酸乙酯为起始原料，经缩合、亚硝化、还原、甲酰化、甲基化环合反应得粗品，重结晶而得。
Alfa Aesar:可可碱,99% Theobromine, 99%(83-67-0)
参考质量标准:含量≥99.0%，检测咖啡因、其他生物碱、干燥失重及灼烧残渣等杂质含量。
MOL 文件:83-67-0.mol
color:white
下游产品:咖啡因 --> 己酮可可碱
上游原料:硫酸二甲酯 --> 氰乙酸乙酯 --> N-甲基脲 --> 2,6-二羟基嘌呤 --> 嗪
微溶于水、中度溶于胺，实际上不溶于苯、醚、四氯化碳和氯仿。1g本品可溶于约2000ml水，150ml沸水2220ml95%乙醇。溶于氢氧化碱、浓酸和20%碱式磷酸钠水溶液。甲基化后即为咖啡因。
方法三:可可碱从可可豆或可可豆壳中抽提而得。壳中含量为0.7-1.2%，整粒可可豆中含1.5-3.0%。合成法由4-氨基-5-甲酰胺基脲嗪与甲酰胺环合，再经甲基化制得。将甲酰胺搅拌加热至170℃，加入4-氨基-5-甲酰胺基脲嗪，升温至180-185℃，反应半小时后降温至60℃，离心甩干，加水洗涤，得黄嘌呤。将其溶解于氢氧化钠溶液，升温至95℃，加活性炭，搅拌半小时后静置半小时，过滤。将滤液滴加到硫酸二甲酯中，控制pH8.2-8.5，35-38℃反应，加毕，搅拌15min，降温至28℃，调pH至9，静置4h，甩干、水洗，得可可碱。
方法二:由可可豆或可可豆壳抽提而得。壳中含量为0.7%～1.2%，整粒可可豆中约含1.5%～3.0%。
TCI Shanghai:3,7-二甲基黄嘌呤 Theobromine,>;98.0%(LC)(T)(83-67-0)
MSDS 信息:3,7-Dimethyl-xanthine(83-67-0).msds
用途一:生化研究，药物合成中间体。
可可碱价格(试剂级):更新日期产品编号产品名称包装价格 2011/08/23 xw020076 可可碱;3,7-二甲基黄嘌呤;2,6-二羟基-3,7-二甲基嘌呤 25g 175元 2011/08/23 ST450002 可可碱;3,7-二甲基黄嘌呤;2,6-二羟基-3,7-二甲基嘌呤 100g 580元 2011/04/16 T0178 可可碱 Theobromine 25G 306元
Sigma Aldrich:83-67-0(sigmaaldrich)
F:10-23
用途三:磷酸二酯酶抑制剂；弱腺苷受体拮抗剂，平滑肌松弛剂。医药上可可碱具有利尿、心肌兴奋、血管舒张、平滑肌松弛等作用。