2-aminoquinoline-4-carboxylic acid

• ChemBase ID: 17207
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c12c(nc(cc1C(=O)O)N)cccc2
• Canonical SMILES: Nc1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C10H8N2O2/c11-9-5-7(10(13)14)6-3-1-2-4-8(6)12-9/h1-5H,(H2,11,12)(H,13,14)
• InChIKey: CZCNNACKTTUWQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminoquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-aminoquinoline-4-carboxylic acid
• Synonyms: 2-aminoquinoline-4-carboxylic acid; 2-Amino-quinoline-4-carboxylic acid

Database IDs

• CAS Number: 157915-68-9
• MDL Number: MFCD07186432
• PubChem SID: 160980514
• PubChem CID: 3159677

CALCULATED PROPERTIES

• Acid pKa: 4.564099
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3217155
• LogD (pH = 7.4): -1.3993387
• Log P: 1.1409905
• Molar Refractivity: 52.2494 cm^3
• Polarizability: 20.4047 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false