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

• ChemBase ID: 169456
• Molecular Formular: C17H19N3O7S
• Molecular Mass: 409.41366
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-carbamimidamidobenzoyloxy)phenyl]acetic acid; methanesulfonic acid
• IUPAC Traditional name: [4-(4-carbamimidamidobenzoyloxy)phenyl]acetic acid; methanesulfonic acid
• Synonyms: 4-[[4-[(Aminoiminomethyl)amino]benzoyl]oxy]-benzeneacetic Acid Monomethanesulfonate; FOY 251

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 3.453032
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.5980416
• LogD (pH = 7.4): 0.5715303
• Log P: 0.5993926
• Molar Refractivity: 95.3023 cm^3
• Polarizability: 31.546824 Å^3
• Polar Surface Area: 125.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 194-198°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - F754500

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

REFERENCES

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