2-(4-carbamimidoylphenyl)acetic acid

• ChemBase ID: 812880
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: C(C(=O)O)c1ccc(cc1)C(=N)N
• Canonical SMILES: OC(=O)Cc1ccc(cc1)C(=N)N
• InChI: InChI=1S/C9H10N2O2/c10-9(11)7-3-1-6(2-4-7)5-8(12)13/h1-4H,5H2,(H3,10,11)(H,12,13)
• InChIKey: SSGFEOFDJDCDCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-carbamimidoylphenyl)acetic acid
• IUPAC Traditional name: (4-carbamimidoylphenyl)acetic acid
• Synonyms: (4-CARBAMIMIDOYL-PHENYL)-ACETIC ACID

Database IDs

• CAS Number: 39244-83-2

CALCULATED PROPERTIES

• Acid pKa: 4.187256
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1305314
• LogD (pH = 7.4): -1.1137177
• Log P: -1.1136533
• Molar Refractivity: 59.0381 cm^3
• Polarizability: 18.226404 Å^3
• Polar Surface Area: 87.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%