N-(2-hydroxypropyl)piperidine-4-carboxamide hydrochloride

• ChemBase ID: 259144
• Molecular Formular: C9H19ClN2O2
• Molecular Mass: 222.71236
• Monoisotopic Mass: 222.11350554
• SMILES: C(=O)(NCC(O)C)C1CCNCC1.Cl
• Canonical SMILES: CC(CNC(=O)C1CCNCC1)O.Cl
• InChI: InChI=1S/C9H18N2O2.ClH/c1-7(12)6-11-9(13)8-2-4-10-5-3-8;/h7-8,10,12H,2-6H2,1H3,(H,11,13);1H
• InChIKey: NUXRLZMHFKEZNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxypropyl)piperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-(2-hydroxypropyl)piperidine-4-carboxamide hydrochloride
• Synonyms: N-(2-hydroxypropyl)piperidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD11857959
• PubChem SID: 164315054
• PubChem CID: 42935503

CALCULATED PROPERTIES

• Acid pKa: 15.188444
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.2025337
• LogD (pH = 7.4): -3.6181052
• Log P: -0.97656137
• Molar Refractivity: 50.5053 cm^3
• Polarizability: 19.94658 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): -1.484

Product Information

• Purity: 95%