7-cyano-4-hydroxyquinoline-3-carboxylic acid

• ChemBase ID: 811870
• Molecular Formular: C11H6N2O3
• Molecular Mass: 214.17694
• Monoisotopic Mass: 214.03784206
• SMILES: c1(cc2c(cc1)c(c(cn2)C(=O)O)O)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)ncc(c2O)C(=O)O
• InChI: InChI=1S/C11H6N2O3/c12-4-6-1-2-7-9(3-6)13-5-8(10(7)14)11(15)16/h1-3,5H,(H,13,14)(H,15,16)
• InChIKey: QKBVDRBQCUYVAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-cyano-4-hydroxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-cyano-4-hydroxyquinoline-3-carboxylic acid
• Synonyms: 7-CYANO-4-HYDROXY-3-QUINOLINECARBOXYLIC ACID

Database IDs

• CAS Number: 118078-26-5

CALCULATED PROPERTIES

• Acid pKa: 3.4738028
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.02821035
• LogD (pH = 7.4): -1.3927256
• Log P: 1.9910142
• Molar Refractivity: 54.938 cm^3
• Polarizability: 21.716574 Å^3
• Polar Surface Area: 94.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%