ethyl 5,6,7-trimethoxycinnoline-3-carboxylate

• ChemBase ID: 254170
• Molecular Formular: C14H16N2O5
• Molecular Mass: 292.28724
• Monoisotopic Mass: 292.10592162
• SMILES: c12c(c(c(cc1nnc(c2)C(=O)OCC)OC)OC)OC
• Canonical SMILES: CCOC(=O)c1nnc2c(c1)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C14H16N2O5/c1-5-21-14(17)10-6-8-9(15-16-10)7-11(18-2)13(20-4)12(8)19-3/h6-7H,5H2,1-4H3
• InChIKey: LCXOHEIXZLJYLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5,6,7-trimethoxycinnoline-3-carboxylate
• IUPAC Traditional name: ethyl 5,6,7-trimethoxycinnoline-3-carboxylate
• Synonyms: ethyl 5,6,7-trimethoxycinnoline-3-carboxylate

Database IDs

• MDL Number: MFCD09802088
• PubChem SID: 164310080
• PubChem CID: 10541636

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2242328
• LogD (pH = 7.4): 1.2242517
• Log P: 1.224252
• Molar Refractivity: 75.6341 cm^3
• Polarizability: 29.91363 Å^3
• Polar Surface Area: 79.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.01

Product Information

• Purity: 95%