N-(3-carbamimidamidophenyl)acetamide

• ChemBase ID: 117411
• Molecular Formular: C9H12N4O
• Molecular Mass: 192.21778
• Monoisotopic Mass: 192.10111102
• SMILES: C(=N)(Nc1cc(NC(=O)C)ccc1)N
• Canonical SMILES: NC(=N)Nc1cccc(c1)NC(=O)C
• InChI: InChI=1S/C9H12N4O/c1-6(14)12-7-3-2-4-8(5-7)13-9(10)11/h2-5H,1H3,(H,12,14)(H4,10,11,13)
• InChIKey: UCUNRBHZCYABOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-carbamimidamidophenyl)acetamide
• IUPAC Traditional name: N-(3-carbamimidamidophenyl)acetamide
• Synonyms: N-(3-{[amino(imino)methyl]amino}phenyl)acetamide metanesulfonate

Database IDs

• MDL Number: MFCD16661116
• PubChem SID: 162089427
• PubChem CID: 33679484

CALCULATED PROPERTIES

• Acid pKa: 14.237737
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.227415
• LogD (pH = 7.4): -2.0355039
• Log P: 0.1849492
• Molar Refractivity: 67.0548 cm^3
• Polarizability: 20.056938 Å^3
• Polar Surface Area: 91.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.671

Product Information

• Purity: 95+%
• Salt Data: CH3SO3H