methyl 4-chloro-7-methoxyquinoline-6-carboxylate

• ChemBase ID: 63091
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: COC(=O)c1cc2c(cc1OC)nccc2Cl
• Canonical SMILES: COC(=O)c1cc2c(Cl)ccnc2cc1OC
• InChI: InChI=1S/C12H10ClNO3/c1-16-11-6-10-7(9(13)3-4-14-10)5-8(11)12(15)17-2/h3-6H,1-2H3
• InChIKey: DDDSGYZATMCUDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-7-methoxyquinoline-6-carboxylate
• IUPAC Traditional name: methyl 4-chloro-7-methoxyquinoline-6-carboxylate
• Synonyms: 6-Quinolinecarboxylic acid, 4-chloro-7-methoxy-, methyl ester

Database IDs

• CAS Number: 205448-66-4
• MDL Number: MFCD17016133
• PubChem SID: 162028830
• PubChem CID: 22646520

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.5774186
• LogD (pH = 7.4): 2.5807087
• Log P: 2.580751
• Molar Refractivity: 63.2726 cm^3
• Polarizability: 25.767853 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%