4-aminoquinoline-2-carboxylic acid

• ChemBase ID: 241436
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1c(cc(c2c1cccc2)N)C(=O)O
• Canonical SMILES: OC(=O)c1cc(N)c2c(n1)cccc2
• InChI: InChI=1S/C10H8N2O2/c11-7-5-9(10(13)14)12-8-4-2-1-3-6(7)8/h1-5H,(H2,11,12)(H,13,14)
• InChIKey: GCZKIAHUIXWOGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00160594
• PubChem SID: 164297346
• PubChem CID: 22503957

CALCULATED PROPERTIES

• Acid pKa: 1.831495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6899769
• LogD (pH = 7.4): -0.70574063
• Log P: -0.68969864
• Molar Refractivity: 51.5639 cm^3
• Polarizability: 20.405891 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276 - 278°C
• Hydrophobicity(logP): 2.101

Product Information

• Purity: 95%