3-[(1E)-(hydroxyimino)methyl]pyridin-2-amine hydrochloride

• ChemBase ID: 15492
• Molecular Formular: C6H8ClN3O
• Molecular Mass: 173.60022
• Monoisotopic Mass: 173.03558957
• SMILES: c1(c(cccn1)/C=N/O)N.Cl
• Canonical SMILES: Nc1ncccc1/C=N/O.Cl
• InChI: InChI=1S/C6H7N3O.ClH/c7-6-5(4-9-10)2-1-3-8-6;/h1-4,10H,(H2,7,8);1H/b9-4+
• InChIKey: DGNBEVBYMQDDDO-JOKMOOFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1E)-(hydroxyimino)methyl]pyridin-2-amine hydrochloride; 3-[(hydroxyimino)methyl]pyridin-2-amine hydrochloride
• IUPAC Traditional name: 3-[(1E)-(hydroxyimino)methyl]pyridin-2-amine hydrochloride; 3-[(hydroxyimino)methyl]pyridin-2-amine hydrochloride
• Synonyms: 2-Amino-pyridine-3-carbaldehyde oxime hydrochloride; 2-Amino-pyridine-3-carbaldehyde oxime hydrochloride

Database IDs

• CAS Number: 653584-65-7
• MDL Number: MFCD06659001
• PubChem SID: 160978799
• PubChem CID: 17750180

CALCULATED PROPERTIES

• Acid pKa: 10.106526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4231513
• 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

PROPERTIES

Physical Property

• Melting Point: 211-213°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C6H8ClN3O

DETAILS

Sigma Aldrich - ADE000280

Other Notes
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