5,7-dimethoxycinnoline-3-carboxylic acid

• ChemBase ID: 253733
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: c1(nnc2c(c1)c(cc(c2)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(OC)c2c(c1)nnc(c2)C(=O)O
• InChI: InChI=1S/C11H10N2O4/c1-16-6-3-8-7(10(4-6)17-2)5-9(11(14)15)13-12-8/h3-5H,1-2H3,(H,14,15)
• InChIKey: NSCWKRULMBQTRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethoxycinnoline-3-carboxylic acid
• IUPAC Traditional name: 5,7-dimethoxycinnoline-3-carboxylic acid
• Synonyms: 5,7-dimethoxycinnoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD09383937
• PubChem SID: 164309643
• PubChem CID: 16227995

CALCULATED PROPERTIES

• Acid pKa: 3.7028983
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0186912
• LogD (pH = 7.4): -2.464234
• Log P: 0.8792212
• Molar Refractivity: 59.6532 cm^3
• Polarizability: 23.459215 Å^3
• Polar Surface Area: 81.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.9

Product Information

• Purity: 95%