4-(carbamimidoylmethyl)benzoic acid

• ChemBase ID: 812878
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: c1(C(=O)O)ccc(cc1)CC(=N)N
• Canonical SMILES: NC(=N)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H10N2O2/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H3,10,11)(H,12,13)
• InChIKey: GGCKUCMVMPYSEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(carbamimidoylmethyl)benzoic acid
• IUPAC Traditional name: 4-(carbamimidoylmethyl)benzoic acid
• Synonyms: 4-CARBAMIMIDOYLMETHYL-BENZOIC ACID

Database IDs

• CAS Number: 779304-67-5

CALCULATED PROPERTIES

• Acid pKa: 3.967424
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1238658
• LogD (pH = 7.4): -1.1136023
• Log P: -1.1135188
• Molar Refractivity: 59.0381 cm^3
• Polarizability: 18.211037 Å^3
• Polar Surface Area: 87.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%