4-aminoquinoline-3-carboxylic acid

• ChemBase ID: 119965
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1(c(c2c(nc1)cccc2)N)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1N)cccc2
• InChI: InChI=1S/C10H8N2O2/c11-9-6-3-1-2-4-8(6)12-5-7(9)10(13)14/h1-5H,(H2,11,12)(H,13,14)
• InChIKey: UEFKMJWKPVAVND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminoquinoline-3-carboxylic acid
• IUPAC Traditional name: 4-aminoquinoline-3-carboxylic acid
• Synonyms: 4-aminoquinoline-3-carboxylic acid; 4-amino-3-quinolinecarboxylic acid

Database IDs

• CAS Number: 68313-46-2
• MDL Number: MFCD08705653
• PubChem SID: 162108045
• PubChem CID: 11651286

CALCULATED PROPERTIES

• Acid pKa: 2.9493515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.041210413
• LogD (pH = 7.4): -0.015987832
• Log P: 0.038981754
• Molar Refractivity: 51.9359 cm^3
• Polarizability: 20.401117 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 303 - 305°C
• Hydrophobicity(logP): 2.131

Product Information

• Purity: 95%