2-aminoquinoline-4-carboxamide

• ChemBase ID: 244001
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: c1(C(=O)N)c2c(nc(c1)N)cccc2
• Canonical SMILES: Nc1nc2ccccc2c(c1)C(=O)N
• InChI: InChI=1S/C10H9N3O/c11-9-5-7(10(12)14)6-3-1-2-4-8(6)13-9/h1-5H,(H2,11,13)(H2,12,14)
• InChIKey: NMRWCMUREKFWON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminoquinoline-4-carboxamide
• IUPAC Traditional name: 2-aminoquinoline-4-carboxamide
• Synonyms: 2-aminoquinoline-4-carboxamide

Database IDs

• MDL Number: MFCD09035088
• PubChem SID: 164299911
• PubChem CID: 230770

CALCULATED PROPERTIES

• Acid pKa: 14.614408
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.70436805
• LogD (pH = 7.4): 0.746507
• Log P: 0.74707234
• Molar Refractivity: 54.0716 cm^3
• Polarizability: 20.915222 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.896

Product Information

• Purity: 95%