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

• ChemBase编号: 41750
• 分子式: C12H20N2O3S
• 平均质量: 272.3638
• 单一同位素质量: 272.11946351
• SMILES: c1(c(sc2c1CCN(C2)C(C)C)N)C(=O)OC.O
• Canonical SMILES: COC(=O)c1c(N)sc2c1CCN(C2)C(C)C.O
• InChI: InChI=1S/C12H18N2O2S.H2O/c1-7(2)14-5-4-8-9(6-14)17-11(13)10(8)12(15)16-3;/h7H,4-6,13H2,1-3H3;1H2
• InChIKey: QBAFTFXCHOCVOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: hydrate methyl 2-amino-6-(propan-2-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: hydrate methyl 2-amino-6-isopropyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: Methyl 2-amino-6-isopropyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carboxylate hydrate; Methyl 2-amino-6-(prop-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate hydrate; Methyl 2-amino-6-isopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate hydrate

登记号

• CAS号: 1049734-91-9
• MDL号: MFCD06411621
• PubChem SID: 162046513
• PubChem CID: 2764096

理论计算性质

• Acid pKa: 17.653297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.03281013
• LogD (pH = 7.4): 1.7410718
• Log P: 2.6313424
• 摩尔折射率: 69.8532 cm^3
• 极化性: 26.338724 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 92 - 94 °C; 92-94°C

安全信息

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

产品相关信息

• 纯度: > 95%; >95%