N-[4-amino-1-(pyridin-2-yl)butylidene]hydroxylamine hydrochloride

• ChemBase ID: 73403
• Molecular Formular: C9H14ClN3O
• Molecular Mass: 215.67996
• Monoisotopic Mass: 215.08253976
• SMILES: N(=C(\c1ccccn1)/CCCN)/O.Cl
• Canonical SMILES: NCCC/C(=N\O)/c1ccccn1.Cl
• InChI: InChI=1S/C9H13N3O.ClH/c10-6-3-5-9(12-13)8-4-1-2-7-11-8;/h1-2,4,7,13H,3,5-6,10H2;1H
• InChIKey: SSOXNHMQXXYQKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-amino-1-(pyridin-2-yl)butylidene]hydroxylamine hydrochloride
• IUPAC Traditional name: N-[4-amino-1-(pyridin-2-yl)butylidene]hydroxylamine hydrochloride
• Synonyms: 4-Amino-1-pyridin-2-ylbutan-1-one oxime hydrochloride

Database IDs

• CAS Number: 374064-00-3
• MDL Number: MFCD06245338
• PubChem SID: 162038323
• PubChem CID: 6508891

CALCULATED PROPERTIES

• Acid pKa: 9.165087
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7070906
• LogD (pH = 7.4): -2.090112
• Log P: -0.6543331
• Molar Refractivity: 50.5677 cm^3
• Polarizability: 19.730661 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant