cinnoline-3-carboxylic acid

• ChemBase ID: 253730
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: c1(nnc2c(c1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1nnc2c(c1)cccc2
• InChI: InChI=1S/C9H6N2O2/c12-9(13)8-5-6-3-1-2-4-7(6)10-11-8/h1-5H,(H,12,13)
• InChIKey: BLFJCJKTSCOLEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cinnoline-3-carboxylic acid
• IUPAC Traditional name: cinnoline-3-carboxylic acid
• Synonyms: cinnoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD09383889
• PubChem SID: 164309640
• PubChem CID: 16228904

CALCULATED PROPERTIES

• Acid pKa: 3.7221386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8356118
• LogD (pH = 7.4): -2.1915123
• Log P: 1.1945637
• Molar Refractivity: 46.7268 cm^3
• Polarizability: 18.391912 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.037

Product Information

• Purity: 95%