2-aminoquinoline-3-carboxylic acid

• ChemBase ID: 294200
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: Nc1nc2c(cccc2)cc1C(=O)O
• Canonical SMILES: OC(=O)c1cc2ccccc2nc1N
• InChI: InChI=1S/C10H8N2O2/c11-9-7(10(13)14)5-6-3-1-2-4-8(6)12-9/h1-5H,(H2,11,12)(H,13,14)
• InChIKey: PUBYDOJONNWFJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-aminoquinoline-3-carboxylic acid
• Synonyms: 2-Aminoquinoline-3-carboxylic acid

Database IDs

• CAS Number: 31407-29-1
• PubChem SID: 180679731
• PubChem CID: 283476

CALCULATED PROPERTIES

• Acid pKa: 2.7889216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.49374732
• LogD (pH = 7.4): -0.6110167
• Log P: 0.56857574
• Molar Refractivity: 52.2494 cm^3
• Polarizability: 20.402563 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%