5-cyano-N'-hydroxypyridine-2-carboximidamide

• ChemBase ID: 238817
• Molecular Formular: C7H6N4O
• Molecular Mass: 162.14874
• Monoisotopic Mass: 162.05416083
• SMILES: C(=N\O)(/c1ncc(C#N)cc1)\N
• Canonical SMILES: O/N=C(/c1ccc(cn1)C#N)\N
• InChI: InChI=1S/C7H6N4O/c8-3-5-1-2-6(10-4-5)7(9)11-12/h1-2,4,12H,(H2,9,11)
• InChIKey: CZEOZNIOPJZBMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-N'-hydroxypyridine-2-carboximidamide
• IUPAC Traditional name: 5-cyano-N'-hydroxypyridine-2-carboximidamide
• Synonyms: 5-cyano-N'-hydroxypyridine-2-carboximidamide

Database IDs

• MDL Number: MFCD20724464
• PubChem SID: 164294727
• PubChem CID: 21942583

CALCULATED PROPERTIES

• Acid pKa: 9.41103
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.08543449
• LogD (pH = 7.4): -0.08939249
• Log P: -0.08519335
• Molar Refractivity: 42.2729 cm^3
• Polarizability: 15.688552 Å^3
• Polar Surface Area: 95.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.845

Product Information

• Purity: 95%