3-aminoquinoline-2-carboxylic acid

• ChemBase ID: 813919
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1cc2c(cc1)cc(c(n2)C(=O)O)N
• Canonical SMILES: OC(=O)c1nc2ccccc2cc1N
• InChI: InChI=1S/C10H8N2O2/c11-7-5-6-3-1-2-4-8(6)12-9(7)10(13)14/h1-5H,11H2,(H,13,14)
• InChIKey: MARUGPVMNBSKNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 887245-74-1

CALCULATED PROPERTIES

• Acid pKa: 1.7491798
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.76335
• LogD (pH = 7.4): -0.88837034
• Log P: 1.2930421
• Molar Refractivity: 51.5639 cm^3
• Polarizability: 20.408924 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%