methyl 4-chloro-7-methoxyquinoline-2-carboxylate

• ChemBase ID: 291491
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: O=C(c1nc2cc(OC)ccc2c(Cl)c1)OC
• Canonical SMILES: COc1ccc2c(c1)nc(cc2Cl)C(=O)OC
• InChI: InChI=1S/C12H10ClNO3/c1-16-7-3-4-8-9(13)6-11(12(15)17-2)14-10(8)5-7/h3-6H,1-2H3
• InChIKey: OTOZREHULJJZJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-7-methoxyquinoline-2-carboxylate
• IUPAC Traditional name: methyl 4-chloro-7-methoxyquinoline-2-carboxylate
• Synonyms: Methyl 4-chloro-7-methoxyquinoline-2-carboxylate

Database IDs

• CAS Number: 1133115-50-0
• MDL Number: MFCD11855871
• PubChem SID: 180677022
• PubChem CID: 46739198

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7665887
• LogD (pH = 7.4): 2.766601
• Log P: 2.766601
• Molar Refractivity: 62.9006 cm^3
• Polarizability: 25.773602 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%