2-(3-carbamimidoylphenyl)acetic acid

• ChemBase ID: 812881
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: C(C(=O)O)c1cc(ccc1)C(=N)N
• Canonical SMILES: OC(=O)Cc1cccc(c1)C(=N)N
• InChI: InChI=1S/C9H10N2O2/c10-9(11)7-3-1-2-6(4-7)5-8(12)13/h1-4H,5H2,(H3,10,11)(H,12,13)
• InChIKey: NOZKXRAMTCYCHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-carbamimidoylphenyl)acetic acid
• IUPAC Traditional name: (3-carbamimidoylphenyl)acetic acid
• Synonyms: (3-CARBAMIMIDOYL-PHENYL)-ACETIC ACID

Database IDs

• CAS Number: 52820-40-3

CALCULATED PROPERTIES

• Acid pKa: 4.1664257
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.129753
• LogD (pH = 7.4): -1.1137102
• Log P: -1.1136625
• Molar Refractivity: 59.0381 cm^3
• Polarizability: 18.226446 Å^3
• Polar Surface Area: 87.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%