hydrate methyl 2-amino-6-methyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 39726
• 分子式: C10H16N2O3S
• 平均质量: 244.31064
• 单一同位素质量: 244.08816338
• SMILES: C1N(Cc2sc(c(c2C1)C(=O)OC)N)C.O
• Canonical SMILES: COC(=O)c1c(N)sc2c1CCN(C2)C.O
• InChI: InChI=1S/C10H14N2O2S.H2O/c1-12-4-3-6-7(5-12)15-9(11)8(6)10(13)14-2;/h3-5,11H2,1-2H3;1H2
• InChIKey: QFHJVSHRWKHPEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: hydrate methyl 2-amino-6-methyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: hydrate methyl 2-amino-6-methyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: Methyl 2-amino-6-methyl-4,5,6,7-tetrahydrothieno-[2,3-c]pyridine-3-carboxylate monohydrate; methyl 2-amino-6-methyl-4,5,6,7-tetrahydrothieno [2,3-c]pyridine-3-carboxylate monohydrate

登记号

• MDL号: MFCD03701479
• PubChem SID: 161003033
• PubChem CID: 43811181

理论计算性质

• Acid pKa: 17.653423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3693105
• LogD (pH = 7.4): 1.3489767
• Log P: 1.8579594
• 摩尔折射率: 60.6858 cm^3
• 极化性: 22.67427 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 105 - 108 °C; 105-108°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%