3-[(hydroxyimino)methyl]pyridin-2-amine hydrochloride

• ChemBase ID: 800431
• Molecular Formular: C6H8ClN3O
• Molecular Mass: 173.60022
• Monoisotopic Mass: 173.03558957
• SMILES: Cl.n1c(c(ccc1)C=NO)N
• Canonical SMILES: Nc1ncccc1C=NO.Cl
• InChI: InChI=1S/C6H7N3O.ClH/c7-6-5(4-9-10)2-1-3-8-6;/h1-4,10H,(H2,7,8);1H
• InChIKey: DGNBEVBYMQDDDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(hydroxyimino)methyl]pyridin-2-amine hydrochloride
• IUPAC Traditional name: 3-[(hydroxyimino)methyl]pyridin-2-amine hydrochloride
• Synonyms: 2-Amino-pyridine-3-carbaldehyde oxime hydrochloride

Database IDs

• CAS Number: 653584-65-7

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.21613611
• Log P: 0.2430871
• Molar Refractivity: 39.3207 cm^3
• Polarizability: 13.835709 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.106526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4231513

PROPERTIES

Product Information

• Purity: 97%; 98%