2-methyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 248710
• 分子式: C9H12N2O2
• 平均质量: 180.20378
• 单一同位素质量: 180.08987763
• SMILES: c12nc([nH]c1CCC(C(=O)O)C2)C
• Canonical SMILES: OC(=O)C1CCc2c(C1)nc([nH]2)C
• InChI: InChI=1S/C9H12N2O2/c1-5-10-7-3-2-6(9(12)13)4-8(7)11-5/h6H,2-4H2,1H3,(H,10,11)(H,12,13)
• InChIKey: UTSSXYRZEMUIAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 2-methyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxylic acid
• 别名: 2-methyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxylic acid

登记号

• MDL号: MFCD09264587
• PubChem SID: 164304620
• PubChem CID: 10797446

理论计算性质

• 质子供体: 2
• LogD (pH = 5.5): -1.4402308
• LogD (pH = 7.4): -2.013305
• Log P: -1.4790764
• 摩尔折射率: 46.7833 cm^3
• 极化性: 17.937857 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 4.1671634
• 质子受体: 3

分子性质

理化性质

• 熔点: 229 - 231°C
• 疏水性(logP): -0.015

产品相关信息

• 纯度: 95%