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

• ChemBase编号: 166824
• 分子式: C8H15ClN6O3S3
• 平均质量: 374.8911
• 单一同位素质量: 374.00562905
• SMILES: Cl.s1cc(nc1N=C(N)N)CSCCC(=O)NS(=O)(=O)N
• Canonical SMILES: O=C(NS(=O)(=O)N)CCSCc1csc(n1)N=C(N)N.Cl
• InChI: InChI=1S/C8H14N6O3S3.ClH/c9-7(10)13-8-12-5(4-19-8)3-18-2-1-6(15)14-20(11,16)17;/h4H,1-3H2,(H,14,15)(H2,11,16,17)(H4,9,10,12,13);1H
• InChIKey: LBBLJRHWJZWHQA-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]-N-sulfamoylpropanamide hydrochloride
• IUPAC传统名: 3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]-N-sulfamoylpropanamide hydrochloride
• 别名: 3-[[[2-[(Aminoiminomethyl)amino]-4-thiazolyl]methyl]thio]-N-(aminosulfonyl)propanamide Hydrochloride; [3-[[[2-(Diaminomethyleneamino)-4-thiazolyl]methyl]thio]propionyl]sulfamide Hydrochloride(Famotidine Impurity)

登记号

• CAS号: 76824-17-4
• PubChem SID: 162260957
• PubChem CID: 12790768

理论计算性质

• Acid pKa: 4.1793957
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.9143713
• LogD (pH = 7.4): -0.93135405
• Log P: -0.9017693
• 摩尔折射率: 78.4828 cm^3
• 极化性: 30.532717 Å^3
• 极化表面积: 166.55 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
• 外观: White to Off-White Solid
• 熔点: 148-150°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D416369

An intermediate in the synthesis of the metabolite of the drug Famotidine.

参考文献

• Yanagisawa, I., et al.: J. Med. Chem., 30, 1787 (1987)
• Singh, S., et al.: J. Pharm. Sci., 91, 253 (1987)