1-(3-nitropyridin-2-yl)piperidin-4-ol hydrochloride

• ChemBase ID: 22080
• Molecular Formular: C10H14ClN3O3
• Molecular Mass: 259.68946
• Monoisotopic Mass: 259.072369
• SMILES: c1ccnc(c1[N+](=O)[O-])N1CCC(CC1)O.Cl
• Canonical SMILES: OC1CCN(CC1)c1ncccc1[N+](=O)[O-].Cl
• InChI: InChI=1S/C10H13N3O3.ClH/c14-8-3-6-12(7-4-8)10-9(13(15)16)2-1-5-11-10;/h1-2,5,8,14H,3-4,6-7H2;1H
• InChIKey: KUAHJGZVQYWCKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitropyridin-2-yl)piperidin-4-ol hydrochloride
• IUPAC Traditional name: 1-(3-nitropyridin-2-yl)piperidin-4-ol hydrochloride
• Synonyms: 1-(3-Nitropyridin-2-yl)piperidin-4-ol hydrochloride; 4-Hydroxy-1-(3-nitropyridin-2-yl)piperidine hydrochloride; 1-[3-Nitropyridin-2-yl]piperidine-4-ol hydrochloride

Database IDs

• MDL Number: MFCD08692460
• PubChem SID: 160985387
• PubChem CID: 44119762

CALCULATED PROPERTIES

• Acid pKa: 15.177712
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7155642
• LogD (pH = 7.4): 0.71611154
• Log P: 0.7161186
• Molar Refractivity: 59.6922 cm^3
• Polarizability: 21.610239 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-171°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false