3-phenylcinnoline-4-carboxylic acid

• ChemBase ID: 82931
• Molecular Formular: C15H10N2O2
• Molecular Mass: 250.2521
• Monoisotopic Mass: 250.07422757
• SMILES: n1nc2c(c(c1c1ccccc1)C(=O)O)cccc2
• Canonical SMILES: OC(=O)c1c(nnc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C15H10N2O2/c18-15(19)13-11-8-4-5-9-12(11)16-17-14(13)10-6-2-1-3-7-10/h1-9H,(H,18,19)
• InChIKey: UGJHDXUWDLKCDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylcinnoline-4-carboxylic acid
• IUPAC Traditional name: 3-phenylcinnoline-4-carboxylic acid
• Synonyms: 3-Phenylcinnoline-4-carboxylic acid

Database IDs

• CAS Number: 10604-21-4
• MDL Number: MFCD00219795
• PubChem SID: 162070050
• PubChem CID: 5709072

CALCULATED PROPERTIES

• Acid pKa: 3.6215124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96287674
• LogD (pH = 7.4): -0.4952056
• Log P: 2.841789
• Molar Refractivity: 71.863 cm^3
• Polarizability: 29.399847 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-226°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%