2-[(5-hydroxypyridin-3-yl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 11243
• 分子式: C11H14N2O4S
• 平均质量: 270.30486
• 单一同位素质量: 270.06742794
• SMILES: C(=O)(c1cc(cnc1)O)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1cncc(c1)O
• InChI: InChI=1S/C11H14N2O4S/c1-18-3-2-9(11(16)17)13-10(15)7-4-8(14)6-12-5-7/h4-6,9,14H,2-3H2,1H3,(H,13,15)(H,16,17)
• InChIKey: COVIBUYNNLWFRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-hydroxypyridin-3-yl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: 2-[(5-hydroxypyridin-3-yl)formamido]-4-(methylsulfanyl)butanoic acid
• 别名: 2-[(5-Hydroxy-pyridine-3-carbonyl)-amino]-4-methylsulfanyl-butyric acid

登记号

• MDL号: MFCD01532506
• PubChem SID: 160974550
• PubChem CID: 3136480

理论计算性质

• Acid pKa: 2.712503
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9183898
• LogD (pH = 7.4): -3.2837663
• Log P: -0.6588582
• 摩尔折射率: 67.5243 cm^3
• 极化性: 25.762037 Å^3
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false