3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanimidamide hydrochloride

• ChemBase编号: 168863
• 分子式: C8H15ClN6S2
• 平均质量: 294.8279
• 单一同位素质量: 294.04881419
• SMILES: s1cc(nc1N=C(N)N)CSCCC(=N)N.Cl
• Canonical SMILES: NC(=N)CCSCc1csc(n1)N=C(N)N.Cl
• InChI: InChI=1S/C8H14N6S2.ClH/c9-6(10)1-2-15-3-5-4-16-8(13-5)14-7(11)12;/h4H,1-3H2,(H3,9,10)(H4,11,12,13,14);1H
• InChIKey: XZWZLJVYMVGCRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanimidamide hydrochloride
• IUPAC传统名: 3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanimidamide hydrochloride
• 别名: 3-[[[2-[(Diaminomethylene)amino]thiazol-4-yl]methyl]thio]propanimidamide Hydrochloride; Famotidine Related Compound A Hydrochloride

登记号

• CAS号: 76833-47-1
• PubChem SID: 162262995
• PubChem CID: 15572363

理论计算性质

• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -4.407446
• LogD (pH = 7.4): -3.8391876
• Log P: -0.45898405
• 摩尔折射率: 79.1353 cm^3
• 极化性: 25.304802 Å^3
• 极化表面积: 127.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White to Pale Yellow Solid
• 熔点: >181°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - F102255

Famotidine impurity.

参考文献

• Zhong, L., et al.: J. Pharm. Biomed. Anal., 6, 1051 (1998)
• Amin, A., et al.: Anal. Lett., 35, 1851 (1998)
• Singh, S., et al.: J. Pharm. Sci., 91, 253 (1998)