2-methylquinoline-4-carboxamide

• ChemBase ID: 60416
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: c1(C(=O)N)c2c(nc(c1)C)cccc2
• Canonical SMILES: Cc1nc2ccccc2c(c1)C(=O)N
• InChI: InChI=1S/C11H10N2O/c1-7-6-9(11(12)14)8-4-2-3-5-10(8)13-7/h2-6H,1H3,(H2,12,14)
• InChIKey: GPTOAZYKFYMYMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylquinoline-4-carboxamide
• IUPAC Traditional name: 2-methylquinoline-4-carboxamide
• Synonyms: 2-Methylquinoline-4-carboxamide; 2-Methyl-quinoline-4-carboxylic acid amide

Database IDs

• CAS Number: 15821-13-3
• MDL Number: MFCD00023982
• PubChem SID: 162026157
• PubChem CID: 85122

CALCULATED PROPERTIES

• Acid pKa: 14.653073
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1081496
• LogD (pH = 7.4): 1.1128507
• Log P: 1.112911
• Molar Refractivity: 53.6492 cm^3
• Polarizability: 21.558603 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 1.677

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%