2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

• ChemBase编号: 26268
• 分子式: C10H12N2S
• 平均质量: 192.28068
• 单一同位素质量: 192.07211939
• SMILES: c1(c(sc2c1CCC(C2)C)N)C#N
• Canonical SMILES: N#Cc1c(N)sc2c1CCC(C2)C
• InChI: InChI=1S/C10H12N2S/c1-6-2-3-7-8(5-11)10(12)13-9(7)4-6/h6H,2-4,12H2,1H3
• InChIKey: VDMBPDMXBJUYMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• IUPAC传统名: 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• 别名: 2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile; 2-Amino-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene; 2-Amino-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile; 2-Amino-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carbonitrile

登记号

• CAS号: 42225-04-7; 4225-04-7
• MDL号: MFCD00128282
• PubChem SID: 160989575
• PubChem CID: 591744

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8185668
• LogD (pH = 7.4): 2.8185668
• Log P: 2.8185668
• 摩尔折射率: 54.7146 cm^3
• 极化性: 20.270695 Å^3
• 极化表面积: 49.81 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

• 熔点: 145 - 147°C
• 分配系数: 1.804
• 疏水性(logP): 2.834

安全信息

• 保存注意事项: Harmful; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%; 97%; 98%