N-methylpiperidine-3-carboxamide hydrochloride

• ChemBase ID: 49226
• Molecular Formular: C7H15ClN2O
• Molecular Mass: 178.6598
• Monoisotopic Mass: 178.08729079
• SMILES: C(=O)(C1CNCCC1)NC.Cl
• Canonical SMILES: CNC(=O)C1CCCNC1.Cl
• InChI: InChI=1S/C7H14N2O.ClH/c1-8-7(10)6-3-2-4-9-5-6;/h6,9H,2-5H2,1H3,(H,8,10);1H
• InChIKey: GJIWAHKHYCEKFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methylpiperidine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-methylpiperidine-3-carboxamide hydrochloride
• Synonyms: N-Methyl-3-piperidinecarboxamide hydrochloride; N-Methyl-3-piperidinecarboxamide hydrochloride; N-methylpiperidine-3-carboxamide hydrochloride

Database IDs

• CAS Number: 475060-42-5
• MDL Number: MFCD09064923
• PubChem SID: 162053989
• PubChem CID: 22063726

CALCULATED PROPERTIES

• Acid pKa: 16.267174
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.7331665
• LogD (pH = 7.4): -2.7150197
• Log P: -0.5471269
• Molar Refractivity: 39.6402 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): -0.436

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H15ClN2O

DETAILS

Sigma Aldrich - CBR00913

Other Notes
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Legal Information
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