3-(carbamimidoylmethyl)benzoic acid

• ChemBase ID: 812882
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: c1(C(=O)O)cc(ccc1)CC(=N)N
• Canonical SMILES: NC(=N)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C9H10N2O2/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H3,10,11)(H,12,13)
• InChIKey: JQCBHVKQBLOSBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carbamimidoylmethyl)benzoic acid
• IUPAC Traditional name: 3-(carbamimidoylmethyl)benzoic acid
• Synonyms: 3-CARBAMIMIDOYLMETHYL-BENZOIC ACID

Database IDs

• CAS Number: 183430-28-6

CALCULATED PROPERTIES

• Acid pKa: 3.9769425
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1240925
• LogD (pH = 7.4): -1.1136055
• Log P: -1.1135205
• Molar Refractivity: 59.0381 cm^3
• Polarizability: 18.211077 Å^3
• Polar Surface Area: 87.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%