7-methoxycinnoline-3-carboxylic acid

• ChemBase ID: 253732
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1(nnc2c(c1)ccc(c2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)nnc(c2)C(=O)O
• InChI: InChI=1S/C10H8N2O3/c1-15-7-3-2-6-4-9(10(13)14)12-11-8(6)5-7/h2-5H,1H3,(H,13,14)
• InChIKey: OQKNTWCKGQSTOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxycinnoline-3-carboxylic acid
• IUPAC Traditional name: 7-methoxycinnoline-3-carboxylic acid
• Synonyms: 7-methoxycinnoline-3-carboxylic acid; 3-Cinnolinecarboxylic acid, 7-methoxy-

Database IDs

• CAS Number: 929975-18-8
• MDL Number: MFCD09383938
• PubChem SID: 164309642
• PubChem CID: 16227994

CALCULATED PROPERTIES

• Acid pKa: 3.8791142
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9337982
• LogD (pH = 7.4): -2.330104
• Log P: 1.0368925
• Molar Refractivity: 53.19 cm^3
• Polarizability: 20.918379 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.473

Product Information

• Purity: 95%; 98%