4-(aminomethyl)benzene-1-sulfonamide

• ChemBase编号: 53526
• 分子式: C7H10N2O2S
• 平均质量: 186.2315
• 单一同位素质量: 186.04629857
• SMILES: S(=O)(=O)(c1ccc(cc1)CN)N
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)
• InChIKey: TYMRLRRVMHJFTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(aminomethyl)benzene-1-sulfonamide
• IUPAC传统名: emilene; 4-(aminomethyl)benzene-1-sulfonamide
• 别名: 4-Aminomethylbenzenesulfonamide; 4-(Aminomethyl)benzenesulfonamide; Mafenide; 4-Homosulfanilamide; Homosul; Sulfabenzamine; Sulfamylon; Mafenide

登记号

• CAS号: 138-39-6
• MDL号: MFCD00072084
• PubChem SID: 162058289
• PubChem CID: 3998
• ATC码: D06BA03
• CHEMBL: 419
• Chemspider ID: 3858
• KEGG ID: D02351
• 美国药典/FDA物质标识码: 58447S8P4L
• 维基百科标题: Mafenide

理论计算性质

• Acid pKa: 10.268118
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.2564728
• LogD (pH = 7.4): -2.1509197
• Log P: -0.54320914
• 摩尔折射率: 46.6893 cm^3
• 极化性: 18.980124 Å^3
• 极化表面积: 86.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

药理学性质

• 给药途径: Topical
• 生物活性机理: Folic acid biosynthesis antagonist

产品相关信息

• 纯度: 95+%
• 应用领域: Antiseptic; Used as an antibacterial agent in treatment of second- and third-degree burns

参考文献

• Miller, E. et al., J.A.C.S., 1940, 62, 2099, (synth)
• Bergeim, F.H. et al., J.A.C.S., 1944, 66, 1459, (synth)
• Japan. Pat., 1949, 177 844; CA, 45, 9404, (manuf)
• Momose, T. et al., Yakugaku Zasshi, 1950, 70, 14, (cryst struct)
• Chang, Y.-T. et al., CA, 1953, 47, 7103, (tox)
• Maschka, A. et al., Monatsh. Chem., 1954, 85, 168, (uv)
• Tanaka, Y. et al., Chem. Pharm. Bull., 1965, 13, 399, (ir)
• Meyer-Dulheuer, K.H. et al., Pharm. Ztg., 1965, 110
• Rakoczy, R. et al., J. Med. Chem., 1967, 10, 273, (salts)
• Chatterjee, C. et al., Acta Cryst. B, 1981, 3, 1835, (cryst struct)
• Negwer, M., Organic-Chemical Drugs and their Synonyms, 6th edn., Akademie-Verlag, 1987, 727, (synonyms)
• Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 179
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, MAC000