N-[4-amino-1-(pyridin-3-yl)butylidene]hydroxylamine hydrochloride

• ChemBase ID: 73402
• Molecular Formular: C9H14ClN3O
• Molecular Mass: 215.67996
• Monoisotopic Mass: 215.08253976
• SMILES: N(=C(\c1cccnc1)/CCCN)/O.Cl
• Canonical SMILES: NCCC/C(=N\O)/c1cccnc1.Cl
• InChI: InChI=1S/C9H13N3O.ClH/c10-5-1-4-9(12-13)8-3-2-6-11-7-8;/h2-3,6-7,13H,1,4-5,10H2;1H
• InChIKey: NGQBRIXEPATEQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-amino-1-(pyridin-3-yl)butylidene]hydroxylamine hydrochloride
• IUPAC Traditional name: N-[4-amino-1-(pyridin-3-yl)butylidene]hydroxylamine hydrochloride
• Synonyms: 4-Amino-1-pyridin-3-ylbutan-1-one oxime hydrochloride

Database IDs

• CAS Number: 374063-99-7
• MDL Number: MFCD06245337
• PubChem SID: 162038322
• PubChem CID: 9582077

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.6380007
• Log P: -0.7000101
• Molar Refractivity: 50.9397 cm^3
• Polarizability: 19.726835 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.815151
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.119218

PROPERTIES

Safety Information

• Storage Warning: Irritant