N-tert-butylpiperidine-4-carboxamide hydrochloride

• ChemBase ID: 49420
• Molecular Formular: C10H21ClN2O
• Molecular Mass: 220.73954
• Monoisotopic Mass: 220.13424098
• SMILES: C(=O)(NC(C)(C)C)C1CCNCC1.Cl
• Canonical SMILES: O=C(C1CCNCC1)NC(C)(C)C.Cl
• InChI: InChI=1S/C10H20N2O.ClH/c1-10(2,3)12-9(13)8-4-6-11-7-5-8;/h8,11H,4-7H2,1-3H3,(H,12,13);1H
• InChIKey: OPPSCBXDBJJMGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butylpiperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-tert-butylpiperidine-4-carboxamide hydrochloride
• Synonyms: N-(tert-Butyl)-4-piperidinecarboxamide hydrochloride; N-(tert-butyl)piperidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD08456916
• PubChem SID: 162054183
• PubChem CID: 42943656

CALCULATED PROPERTIES

• Acid pKa: 16.11225
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8750477
• LogD (pH = 7.4): -2.2906187
• Log P: 0.35092527
• Molar Refractivity: 53.5998 cm^3
• Polarizability: 21.152966 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): -0.229

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%