methyl 6-bromo-7-chloro-4-hydroxy-8-methylquinoline-2-carboxylate

• ChemBase ID: 291483
• Molecular Formular: C12H9BrClNO3
• Molecular Mass: 330.56176
• Monoisotopic Mass: 328.94543283
• SMILES: O=C(c1nc2c(C)c(Cl)c(Br)cc2c(O)c1)OC
• Canonical SMILES: COC(=O)c1cc(O)c2c(n1)c(C)c(c(c2)Br)Cl
• InChI: InChI=1S/C12H9BrClNO3/c1-5-10(14)7(13)3-6-9(16)4-8(12(17)18-2)15-11(5)6/h3-4H,1-2H3,(H,15,16)
• InChIKey: DFICLYSHRHABBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-7-chloro-4-hydroxy-8-methylquinoline-2-carboxylate
• IUPAC Traditional name: methyl 6-bromo-7-chloro-4-hydroxy-8-methylquinoline-2-carboxylate
• Synonyms: Methyl 6-bromo-7-chloro-4-hydroxy-8-methylquinoline-2-carboxylate

Database IDs

• CAS Number: 1065074-46-5
• MDL Number: MFCD11053780
• PubChem SID: 180677014
• PubChem CID: 46738866

CALCULATED PROPERTIES

• Acid pKa: 10.043706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9028678
• LogD (pH = 7.4): 3.9019144
• Log P: 3.9028811
• Molar Refractivity: 71.0823 cm^3
• Polarizability: 28.502277 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%