benzo[f]quinoline-5-carboxylic acid

• ChemBase ID: 257436
• Molecular Formular: C14H9NO2
• Molecular Mass: 223.22676
• Monoisotopic Mass: 223.06332853
• SMILES: c1(c2c(c3c(c1)cccc3)cccn2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2ccccc2c2c1nccc2
• InChI: InChI=1S/C14H9NO2/c16-14(17)12-8-9-4-1-2-5-10(9)11-6-3-7-15-13(11)12/h1-8H,(H,16,17)
• InChIKey: JYDYBSVBTZVOSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzo[f]quinoline-5-carboxylic acid
• IUPAC Traditional name: benzo[f]quinoline-5-carboxylic acid
• Synonyms: benzo[f]quinoline-5-carboxylic acid

Database IDs

• MDL Number: MFCD09049440
• PubChem SID: 164313346
• PubChem CID: 16776987

CALCULATED PROPERTIES

• Acid pKa: 0.9035994
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49694374
• LogD (pH = 7.4): -0.6600298
• Log P: 1.4473662
• Molar Refractivity: 63.6857 cm^3
• Polarizability: 26.852657 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 3.254

Product Information

• Purity: 95%