1,4,5,6-tetrahydropyridine-3-carboxamide

• ChemBase ID: 41190
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: C1(=CNCCC1)C(=O)N
• Canonical SMILES: NC(=O)C1=CNCCC1
• InChI: InChI=1S/C6H10N2O/c7-6(9)5-2-1-3-8-4-5/h4,8H,1-3H2,(H2,7,9)
• InChIKey: QTNLWTQXBGSWMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,5,6-tetrahydropyridine-3-carboxamide
• IUPAC Traditional name: 1,4,5,6-tetrahydropyridine-3-carboxamide
• Synonyms: 1,4,5,6-tetrahydropyridine-3-carboxamide; 1,4,5,6-Tetrahydro-3-pyridinecarboxamide

Database IDs

• CAS Number: 7032-11-3
• MDL Number: MFCD00051500
• PubChem SID: 162045953
• PubChem CID: 261464

CALCULATED PROPERTIES

• Acid pKa: 16.495266
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0778823
• LogD (pH = 7.4): -0.7098752
• Log P: -0.702422
• Molar Refractivity: 34.7499 cm^3
• Polarizability: 13.168321 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C; 207 - 210 °C; 207-210°C
• Hydrophobicity(logP): -0.035

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%