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

• ChemBase ID: 73400
• Molecular Formular: C9H14ClN3O
• Molecular Mass: 215.67996
• Monoisotopic Mass: 215.08253976
• SMILES: N(=C(\c1ccncc1)/CCCN)/O.Cl
• Canonical SMILES: NCCC/C(=N\O)/c1ccncc1.Cl
• InChI: InChI=1S/C9H13N3O.ClH/c10-5-1-2-9(12-13)8-3-6-11-7-4-8;/h3-4,6-7,13H,1-2,5,10H2;1H
• InChIKey: GONSLOCTGADAEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 374063-98-6
• MDL Number: MFCD09864795
• PubChem SID: 162038320
• PubChem CID: 5708325

CALCULATED PROPERTIES

• Acid pKa: 9.790454
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.108095
• LogD (pH = 7.4): -2.6344647
• Log P: -0.6610716
• Molar Refractivity: 50.9397 cm^3
• Polarizability: 19.726347 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant