2-[4-(4-carbamimidamidobenzoyloxy)phenyl]acetic acid; methanesulfonic acid

• ChemBase编号: 169456
• 分子式: C17H19N3O7S
• 平均质量: 409.41366
• 单一同位素质量: 409.09437096
• SMILES: c1(ccc(cc1)C(=O)Oc1ccc(cc1)CC(=O)O)NC(=N)N.OS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)O.OC(=O)Cc1ccc(cc1)OC(=O)c1ccc(cc1)NC(=N)N
• InChI: InChI=1S/C16H15N3O4.CH4O3S/c17-16(18)19-12-5-3-11(4-6-12)15(22)23-13-7-1-10(2-8-13)9-14(20)21;1-5(2,3)4/h1-8H,9H2,(H,20,21)(H4,17,18,19);1H3,(H,2,3,4)
• InChIKey: JXMOPIDYHUYOED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-carbamimidamidobenzoyloxy)phenyl]acetic acid; methanesulfonic acid
• IUPAC传统名: [4-(4-carbamimidamidobenzoyloxy)phenyl]acetic acid; methanesulfonic acid
• 别名: 4-[[4-[(Aminoiminomethyl)amino]benzoyl]oxy]-benzeneacetic Acid Monomethanesulfonate; FOY 251

登记号

• CAS号: 71079-09-9
• PubChem SID: 162263588
• PubChem CID: 130394

理论计算性质

• Acid pKa: 3.453032
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.5980416
• LogD (pH = 7.4): 0.5715303
• Log P: 0.5993926
• 摩尔折射率: 95.3023 cm^3
• 极化性: 31.546824 Å^3
• 极化表面积: 125.5 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: DMSO; Methanol
• 外观: White Solid
• 熔点: 194-198°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - F754500

A metabolite of Camostat. It is a pollen protease inhibitor for prevention and control of allergy.

参考文献

• Senochuki, K., et al.: J. Med. Chem., 38, 2521 (1995)