5-(N'-hydroxycarbamimidoyl)pyridine-2-carboxamide

• ChemBase ID: 242653
• Molecular Formular: C7H8N4O2
• Molecular Mass: 180.16402
• Monoisotopic Mass: 180.06472552
• SMILES: c1(/C(=N/O)/N)cnc(C(=O)N)cc1
• Canonical SMILES: O/N=C(/c1ccc(nc1)C(=O)N)\N
• InChI: InChI=1S/C7H8N4O2/c8-6(11-13)4-1-2-5(7(9)12)10-3-4/h1-3,13H,(H2,8,11)(H2,9,12)
• InChIKey: ZVEZCDUUNFNVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(N'-hydroxycarbamimidoyl)pyridine-2-carboxamide
• IUPAC Traditional name: 5-(N'-hydroxycarbamimidoyl)pyridine-2-carboxamide
• Synonyms: 5-(N'-hydroxycarbamimidoyl)pyridine-2-carboxamide

Database IDs

• MDL Number: MFCD18872634
• PubChem SID: 164298563
• PubChem CID: 63747801

CALCULATED PROPERTIES

• Acid pKa: 10.55758
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0936136
• LogD (pH = 7.4): -1.0909883
• Log P: -1.0906492
• Molar Refractivity: 45.6297 cm^3
• Polarizability: 16.748037 Å^3
• Polar Surface Area: 114.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.974

Product Information

• Purity: 95%