ethyl 4-chloroquinoline-7-carboxylate

• ChemBase ID: 289445
• Molecular Formular: C12H10ClNO2
• Molecular Mass: 235.6663
• Monoisotopic Mass: 235.04000625
• SMILES: CCOC(=O)c1cc2c(cc1)c(Cl)ccn2
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)nccc2Cl
• InChI: InChI=1S/C12H10ClNO2/c1-2-16-12(15)8-3-4-9-10(13)5-6-14-11(9)7-8/h3-7H,2H2,1H3
• InChIKey: JWANQGUWFXQBGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloroquinoline-7-carboxylate
• IUPAC Traditional name: ethyl 4-chloroquinoline-7-carboxylate
• Synonyms: Ethyl 4-chloroquinoline-7-carboxylate

Database IDs

• CAS Number: 282101-16-0
• PubChem SID: 180674976
• PubChem CID: 53977595

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0949728
• LogD (pH = 7.4): 3.0952268
• Log P: 3.09523
• Molar Refractivity: 61.558 cm^3
• Polarizability: 25.078178 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%