8-chloro-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 103110
• 分子式: C7H7ClN4O2
• 平均质量: 214.60908
• 单一同位素质量: 214.02575316
• SMILES: Cn1c(=O)n(C)c2c([nH]c(Cl)n2)c1=O
• Canonical SMILES: Clc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
• InChIKey: RYIGNEOBDRVTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; 8-chloro-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: promethazine teoclate; 8-chlorotheophylline
• 别名: 8-氯-1,3-二甲基-2,6(1H,3H)-嘌呤二酮; 8-氯茶碱; 8-chloro-3,9-dihydro-1,3-dimethyl-1H-Purine-2,6-dione; 1,3-Dimethyl-8-chloroxanthine; 8-Chloro-1,3-dimethylxanthine; NSC 6113; 8-Chloro-1,3-dimethyl-2,6(1H,3H)-purinedione; 8-CHLOROTHEOPHYLLINE; 8-chloro-1,3-dimethyl-1H-purine-2,6(3H,9H)-dione; 8-Chlorotheophylline; 8-Chloro-1,3-dimethyl-2,6-purinedione

登记号

• CAS号: 85-18-7
• EC号: 201-590-4
• MDL号: MFCD00005581
• Beilstein号: 203068
• PubChem SID: 24892943; 162090268
• PubChem CID: 10661
• CHEBI ID: 59771
• CHEMBL: 88611
• Chemspider ID: 10211
• 美国药典/FDA物质标识码: GE2UA340FM
• 维基百科标题: 8-Chlorotheophylline

理论计算性质

• Acid pKa: 8.689092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10512741
• LogD (pH = 7.4): 0.0863359
• Log P: 0.10537535
• 摩尔折射率: 48.6507 cm^3
• 极化性: 18.180365 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: White Solid
• 熔点: >300°C; 290 °C (dec.)(lit.); ca 290°C dec.

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• RTECS编号: XH5063000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• 安全公开号: 36
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• GHS警示性声明: P264-P270-P301+P312-P330-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

药理学性质

• 给药途径: Oral
• 法定药品分级: Rx-only
• 相关基因信息: rat ... Adora1(29290), Adora2a(25369)

产品相关信息

• 纯度: 98%; 99%
• Empirical Formula (Hill Notation): C7H7ClN4O2

详细说明

MP Biomedicals - 05215816

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150659

Forms pharmacologically-active complexes with numerous compounds.

Toronto Research Chemicals - C411440

A stimulant drug. It can be used as a binding agent to form stable salts of pharmaceutical drugs.

参考文献

• Lyles, M. et al.: J. Med. Chem. 44, 4650 (2001).