5,6,7-trimethoxycinnoline-3-carboxylic acid

• ChemBase ID: 253735
• Molecular Formular: C12H12N2O5
• Molecular Mass: 264.23408
• Monoisotopic Mass: 264.07462149
• SMILES: c12c(c(c(cc1nnc(c2)C(=O)O)OC)OC)OC
• Canonical SMILES: COc1cc2nnc(cc2c(c1OC)OC)C(=O)O
• InChI: InChI=1S/C12H12N2O5/c1-17-9-5-7-6(10(18-2)11(9)19-3)4-8(12(15)16)14-13-7/h4-5H,1-3H3,(H,15,16)
• InChIKey: GXNRSJNCTYMSHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7-trimethoxycinnoline-3-carboxylic acid
• IUPAC Traditional name: 5,6,7-trimethoxycinnoline-3-carboxylic acid
• Synonyms: 5,6,7-trimethoxycinnoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD09040700
• PubChem SID: 164309645
• PubChem CID: 10778005

CALCULATED PROPERTIES

• Acid pKa: 0.7970593
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1729597
• LogD (pH = 7.4): -2.6134424
• Log P: 0.7215499
• Molar Refractivity: 66.1164 cm^3
• Polarizability: 26.004225 Å^3
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.626

Product Information

• Purity: 95%