N-(1-cyclopropylethyl)-N-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 270595
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c1(C(=O)N(C(C2CC2)C)C)c(=O)[nH]ccc1
• Canonical SMILES: CC(N(C(=O)c1ccc[nH]c1=O)C)C1CC1
• InChI: InChI=1S/C12H16N2O2/c1-8(9-5-6-9)14(2)12(16)10-4-3-7-13-11(10)15/h3-4,7-9H,5-6H2,1-2H3,(H,13,15)
• InChIKey: VSNTZLLIFUFHBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyclopropylethyl)-N-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(1-cyclopropylethyl)-N-methyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(1-cyclopropylethyl)-N-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

Database IDs

• MDL Number: MFCD17480431
• PubChem SID: 164326505
• PubChem CID: 42951670

CALCULATED PROPERTIES

• Acid pKa: 10.598817
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44164914
• LogD (pH = 7.4): 0.44142327
• Log P: 0.4416668
• Molar Refractivity: 62.096 cm^3
• Polarizability: 23.318914 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): -0.333

Product Information

• Purity: 95%