quinoline-5-carboxamide

• ChemBase ID: 256671
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: c1(C(=O)N)c2c(nccc2)ccc1
• Canonical SMILES: NC(=O)c1cccc2c1cccn2
• InChI: InChI=1S/C10H8N2O/c11-10(13)8-3-1-5-9-7(8)4-2-6-12-9/h1-6H,(H2,11,13)
• InChIKey: LZHJFZLHEGJWAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-5-carboxamide
• IUPAC Traditional name: quinoline-5-carboxamide
• Synonyms: quinoline-5-carboxamide

Database IDs

• MDL Number: MFCD01366541
• PubChem SID: 164312581
• PubChem CID: 20493570

CALCULATED PROPERTIES

• Acid pKa: 14.963524
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9800836
• LogD (pH = 7.4): 0.9815224
• Log P: 0.98154074
• Molar Refractivity: 49.0577 cm^3
• Polarizability: 19.792004 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 1.019

Product Information

• Purity: 95%