tert-butyl 6-methyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-1-carboxylate

• ChemBase编号: 248314
• 分子式: C13H22N2O2
• 平均质量: 238.32598
• 单一同位素质量: 238.16812795
• SMILES: N1(C2=C(CC1)CCN(C2)C)C(=O)OC(C)(C)C
• Canonical SMILES: CN1CCC2=C(C1)N(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H22N2O2/c1-13(2,3)17-12(16)15-8-6-10-5-7-14(4)9-11(10)15/h5-9H2,1-4H3
• InChIKey: GQKUPKSFFHURLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 6-methyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-1-carboxylate
• IUPAC传统名: tert-butyl 6-methyl-2H,3H,4H,5H,7H-pyrrolo[2,3-c]pyridine-1-carboxylate
• 别名: tert-butyl 6-methyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-1-carboxylate

登记号

• PubChem SID: 164304224
• PubChem CID: 71758445

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.1001163
• LogD (pH = 7.4): 0.58316714
• Log P: 1.0120955
• 摩尔折射率: 68.9626 cm^3
• 极化性: 26.402456 Å^3
• 极化表面积: 32.78 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

• 疏水性(logP): 2.247

产品相关信息

• 纯度: 95%