4-[(carbamimidamidomethanimidoyl)amino]benzoic acid hydrochloride

• ChemBase ID: 250190
• Molecular Formular: C9H12ClN5O2
• Molecular Mass: 257.67688
• Monoisotopic Mass: 257.06795233
• SMILES: C(=N)(NC(=N)N)Nc1ccc(C(=O)O)cc1.Cl
• Canonical SMILES: NC(=N)NC(=N)Nc1ccc(cc1)C(=O)O.Cl
• InChI: InChI=1S/C9H11N5O2.ClH/c10-8(11)14-9(12)13-6-3-1-5(2-4-6)7(15)16;/h1-4H,(H,15,16)(H6,10,11,12,13,14);1H
• InChIKey: WOUYATLTHNXCBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(carbamimidamidomethanimidoyl)amino]benzoic acid hydrochloride
• IUPAC Traditional name: 4-[(carbamimidamidomethanimidoyl)amino]benzoic acid hydrochloride
• Synonyms: 4-{[{[amino(imino)methyl]amino}(imino)methyl]amino}benzoic acid hydrochloride

Database IDs

• CAS Number: 22817-15-8
• MDL Number: MFCD00719668
• PubChem SID: 164306100
• PubChem CID: 16236104

CALCULATED PROPERTIES

• Acid pKa: 3.9213598
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -3.4358394
• LogD (pH = 7.4): -1.971379
• Log P: -1.3401464
• Molar Refractivity: 80.1626 cm^3
• Polarizability: 21.27289 Å^3
• Polar Surface Area: 135.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 0.978

Product Information

• Purity: 95%
• Salt Data: HCl