methyl 8-bromo-4-hydroxyquinoline-2-carboxylate

• ChemBase ID: 291485
• Molecular Formular: C11H8BrNO3
• Molecular Mass: 282.09012
• Monoisotopic Mass: 280.96875512
• SMILES: O=C(c1nc2c(Br)cccc2c(O)c1)OC
• Canonical SMILES: COC(=O)c1cc(O)c2c(n1)c(Br)ccc2
• InChI: InChI=1S/C11H8BrNO3/c1-16-11(15)8-5-9(14)6-3-2-4-7(12)10(6)13-8/h2-5H,1H3,(H,13,14)
• InChIKey: MSNCAHIJLBCEDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-bromo-4-hydroxyquinoline-2-carboxylate
• IUPAC Traditional name: methyl 8-bromo-4-hydroxyquinoline-2-carboxylate
• Synonyms: Methyl 8-bromo-4-hydroxyquinoline-2-carboxylate

Database IDs

• CAS Number: 942227-30-7
• MDL Number: MFCD11504929
• PubChem SID: 180677016
• PubChem CID: 9878860

CALCULATED PROPERTIES

• Acid pKa: 9.72834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7853863
• LogD (pH = 7.4): 2.783421
• Log P: 2.7854152
• Molar Refractivity: 61.2363 cm^3
• Polarizability: 24.787594 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%