8-氯-1-甲基-6-苯基-4H-[1,2,4]三唑并[4,3-a][1,4]苯并二氮杂卓
[CAS# 51339-48-1]

基本信息

• 产品名称: 8-氯-1-甲基-6-苯基-4H-[1,2,4]三唑并[4,3-a][1,4]苯并二氮杂卓
• 英文名: 8-Chloro-1-Methyl-6-Phenyl-4H-[1,2,4]Triazolo[4,3-a][1,4]Benzodiazepine
• 别名: 12-chloro-3-methyl-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene; 4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-1-methyl-6-phenyl-; 4H-s-Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-1-methyl-6-phenyl-
• 分子式: C₁₇H₁₃ClN₄
• 分子量: 308.76
• CAS 登录号: 51339-48-1
• 分子行输入简码 SMILES: ClC1C([H])=C([H])C2=C(C=1[H])C(C1C([H])=C([H])C([H])=C([H])C=1[H])=NC([H])([H])C1=NN=C(C([H])([H])[H])N21 CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4
• 国际化学标识码 InChI: 1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
• 国际化学标识检索码 InChIKey: VREFGVBLTWBCJP-UHFFFAOYSA-N

物理化学性质

• 密度: 1.4±0.1g/cm³ （计算值）
• 沸点: 509.0±60.0°C at 760 mmHg （计算值）
• 闪点: 261.6±32.9°C （计算值）

参考文献

• (1): Sean Ekins and Antony J. Williams. Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development, Lab Chip, 2010, 10, 13.