ethyl 4-chlorocinnoline-3-carboxylate

• ChemBase ID: 277352
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: c1(nnc2c(c1Cl)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc2c(c1Cl)cccc2
• InChI: InChI=1S/C11H9ClN2O2/c1-2-16-11(15)10-9(12)7-5-3-4-6-8(7)13-14-10/h3-6H,2H2,1H3
• InChIKey: IJSRLSPZAHLSHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chlorocinnoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-chlorocinnoline-3-carboxylate
• Synonyms: ethyl 4-chlorocinnoline-3-carboxylate

Database IDs

• MDL Number: MFCD19686425
• PubChem SID: 164333262
• PubChem CID: 13670516

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3013096
• LogD (pH = 7.4): 2.3013105
• Log P: 2.3013105
• Molar Refractivity: 61.0493 cm^3
• Polarizability: 24.250366 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 1.862

Product Information

• Purity: 95%