methyl 5-bromo-4-chloro-8-methylquinoline-2-carboxylate

• ChemBase ID: 291484
• Molecular Formular: C12H9BrClNO2
• Molecular Mass: 314.56236
• Monoisotopic Mass: 312.95051821
• SMILES: O=C(c1nc2c(C)ccc(Br)c2c(Cl)c1)OC
• Canonical SMILES: COC(=O)c1cc(Cl)c2c(n1)c(C)ccc2Br
• InChI: InChI=1S/C12H9BrClNO2/c1-6-3-4-7(13)10-8(14)5-9(12(16)17-2)15-11(6)10/h3-5H,1-2H3
• InChIKey: GDNKVLCQALRHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-4-chloro-8-methylquinoline-2-carboxylate
• IUPAC Traditional name: methyl 5-bromo-4-chloro-8-methylquinoline-2-carboxylate
• Synonyms: Methyl 5-bromo-4-chloro-8-methylquinoline-2-carboxylate

Database IDs

• CAS Number: 1133115-60-2
• MDL Number: MFCD11855876
• PubChem SID: 180677015
• PubChem CID: 46739206

CALCULATED PROPERTIES

• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.206445
• LogD (pH = 7.4): 4.2064466
• Log P: 4.2064466
• Molar Refractivity: 69.1014 cm^3
• Polarizability: 27.824936 Å^3

PROPERTIES

Product Information

• Purity: 95+%