1-methyl-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 173562
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: C1C=CN(C=C1C(=O)N)C
• Canonical SMILES: CN1C=C(CC=C1)C(=O)N
• InChI: InChI=1S/C7H10N2O/c1-9-4-2-3-6(5-9)7(8)10/h2,4-5H,3H2,1H3,(H2,8,10)
• InChIKey: HOERLBZJYLYWEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-methyl-4H-pyridine-3-carboxamide
• Synonyms: 3-Carbamoyl-1,4-dihydro-1-methylpyridine; 1,4-Dihydro-1-methylnicotinamide; 1,4-Dihydro-1-methyl-nicotinamide; 1,4-Dihydro-1-methyl-3-pyridinecarboxamide; 1-Methyl-1,4-dihydronicotinamide

Database IDs

• CAS Number: 17750-23-1
• PubChem SID: 164229472
• PubChem CID: 192942

CALCULATED PROPERTIES

• Acid pKa: 16.481922
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.294714
• LogD (pH = 7.4): -0.35270974
• Log P: -0.30739504
• Molar Refractivity: 40.1377 cm^3
• Polarizability: 14.759058 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol; Methanol
• Apperance: Yellow Solid
• Melting Point: 73-84°C dec.

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere