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

• ChemBase ID: 49395
• Molecular Formular: C8H17ClN2O2
• Molecular Mass: 208.68578
• Monoisotopic Mass: 208.09785547
• SMILES: C(=O)(C1CCNCC1)NCCO.Cl
• Canonical SMILES: OCCNC(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C8H16N2O2.ClH/c11-6-5-10-8(12)7-1-3-9-4-2-7;/h7,9,11H,1-6H2,(H,10,12);1H
• InChIKey: VWJRMSGHPFYBCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)piperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-(2-hydroxyethyl)piperidine-4-carboxamide hydrochloride
• Synonyms: N-(2-Hydroxyethyl)-4-piperidinecarboxamide hydrochloride

Database IDs

• CAS Number: 30672-46-9
• MDL Number: MFCD11615739
• PubChem SID: 162054158
• PubChem CID: 44474393

CALCULATED PROPERTIES

• Acid pKa: 15.400371
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.619108
• LogD (pH = 7.4): -4.0346804
• Log P: -1.3931364
• Molar Refractivity: 46.0865 cm^3
• Polarizability: 18.112263 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false