1-cyano-3-(propan-2-yl)guanidine

• ChemBase编号: 165062
• 分子式: C5H10N4
• 平均质量: 126.1597
• 单一同位素质量: 126.09054634
• SMILES: CC(NC(=N)NC#N)C
• Canonical SMILES: N#CNC(=N)NC(C)C
• InChI: InChI=1S/C5H10N4/c1-4(2)9-5(7)8-3-6/h4H,1-2H3,(H3,7,8,9)
• InChIKey: SRUGWSFEPMKUAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyano-3-(propan-2-yl)guanidine
• IUPAC传统名: 1-cyano-3-isopropylguanidine
• 别名: N-Cyano-N'-(1-methylethyl)guanidine; Isopropyldicyandiamide; 3-Cyano-1-isopropylguanidine; NSC 643485; 1-Cyano-3-isopropylguanidine

登记号

• CAS号: 44830-55-9
• PubChem SID: 162259195
• PubChem CID: 370391

理论计算性质

• Acid pKa: 10.020517
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3301635
• LogD (pH = 7.4): -1.8123845
• Log P: 0.07227926
• 摩尔折射率: 45.5343 cm^3
• 极化性: 12.808208 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethylformamide; DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 87-89°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - C955800

An intermediate commonly used for the synthesis of guanide derivatives.An Impurity in the synthesis of Chlorguanide (C329500).

参考文献

• Jensen, N., et al.: J. Med. Chem., 44, 3925 (2001)
• Paci, A., et al.: J. Pharm. Biomed. Anal., 27, 1 (2001)