1-cyclopropylguanidine; acetic acid

• ChemBase编号: 310281
• 分子式: C6H13N3O2
• 平均质量: 159.18632
• 单一同位素质量: 159.10077667
• SMILES: C(=N)(NC1CC1)N.C(=O)(O)C
• Canonical SMILES: NC(=N)NC1CC1.CC(=O)O
• InChI: InChI=1S/C4H9N3.C2H4O2/c5-4(6)7-3-1-2-3;1-2(3)4/h3H,1-2H2,(H4,5,6,7);1H3,(H,3,4)
• InChIKey: NJDLGNDCJMOSSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropylguanidine; acetic acid
• IUPAC传统名: 1-cyclopropylguanidine; acetic acid
• 别名: N-cyclopropylguanidine acetate

理论计算性质

• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.9091158
• LogD (pH = 7.4): -2.9084785
• Log P: -0.49366507
• 摩尔折射率: 37.8446 cm^3
• 极化性: 10.38061 Å^3
• 极化表面积: 61.9 Å^2