2-(4-oxo-1,4-dihydrocinnolin-1-yl)acetic acid

• ChemBase ID: 250490
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: n1(ncc(=O)c2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ncc(=O)c2c1cccc2
• InChI: InChI=1S/C10H8N2O3/c13-9-5-11-12(6-10(14)15)8-4-2-1-3-7(8)9/h1-5H,6H2,(H,14,15)
• InChIKey: LIHJDBHWCADCDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-1,4-dihydrocinnolin-1-yl)acetic acid
• IUPAC Traditional name: (4-oxocinnolin-1-yl)acetic acid
• Synonyms: (4-oxocinnolin-1(4H)-yl)acetic acid

Database IDs

• MDL Number: MFCD07348742
• PubChem SID: 164306400
• PubChem CID: 7131158

CALCULATED PROPERTIES

• Acid pKa: 3.6491618
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5608312
• LogD (pH = 7.4): -2.0381644
• Log P: 1.2870822
• Molar Refractivity: 62.8867 cm^3
• Polarizability: 19.452095 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 0.312

Product Information

• Purity: 95%