N-(propan-2-yl)piperidine-4-carboxamide hydrochloride

• ChemBase ID: 49369
• Molecular Formular: C9H19ClN2O
• Molecular Mass: 206.71296
• Monoisotopic Mass: 206.11859092
• SMILES: C(=O)(NC(C)C)C1CCNCC1.Cl
• Canonical SMILES: CC(NC(=O)C1CCNCC1)C.Cl
• InChI: InChI=1S/C9H18N2O.ClH/c1-7(2)11-9(12)8-3-5-10-6-4-8;/h7-8,10H,3-6H2,1-2H3,(H,11,12);1H
• InChIKey: TZMIDCAHTKMRGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)piperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-isopropylpiperidine-4-carboxamide hydrochloride
• Synonyms: N-(propan-2-yl)piperidine-4-carboxamide hydrochloride; N-Isopropyl-4-piperidinecarboxamide hydrochloride

Database IDs

• CAS Number: 102125-62-2
• MDL Number: MFCD11615741
• PubChem SID: 162054132
• PubChem CID: 47002764

CALCULATED PROPERTIES

• Acid pKa: 16.17169
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1556237
• LogD (pH = 7.4): -2.5711954
• Log P: 0.070348606
• Molar Refractivity: 48.9616 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): -0.628

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%