1-methyl-4-oxo-1,4-dihydrocinnoline-3-carboxylic acid

• ChemBase ID: 273448
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1(nn(c2c(c1=O)cccc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1nn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C10H8N2O3/c1-12-7-5-3-2-4-6(7)9(13)8(11-12)10(14)15/h2-5H,1H3,(H,14,15)
• InChIKey: MRKGRJJAAGFLFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-oxo-1,4-dihydrocinnoline-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-4-oxocinnoline-3-carboxylic acid
• Synonyms: 1-methyl-4-oxo-1,4-dihydrocinnoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD18483345
• PubChem SID: 164329358
• PubChem CID: 569031

CALCULATED PROPERTIES

• Acid pKa: 5.3769946
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3693727
• LogD (pH = 7.4): -0.27770516
• Log P: 1.7360754
• Molar Refractivity: 63.0867 cm^3
• Polarizability: 19.450941 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 1.356

Product Information

• Purity: 95%