4-bromo-6,7-dimethoxyquinoline

• ChemBase ID: 52827
• Molecular Formular: C11H10BrNO2
• Molecular Mass: 268.1066
• Monoisotopic Mass: 266.98949057
• SMILES: c1(c(cc2c(c1)c(ccn2)Br)OC)OC
• Canonical SMILES: COc1cc2c(Br)ccnc2cc1OC
• InChI: InChI=1S/C11H10BrNO2/c1-14-10-5-7-8(12)3-4-13-9(7)6-11(10)15-2/h3-6H,1-2H3
• InChIKey: RUVHJHVTRNXFOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6,7-dimethoxyquinoline
• IUPAC Traditional name: 4-bromo-6,7-dimethoxyquinoline
• Synonyms: 4-Bromo-6,7-dimethoxyquinoline

Database IDs

• CAS Number: 666734-51-6
• MDL Number: MFCD08063223
• PubChem SID: 162057590
• PubChem CID: 16112719

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5709789
• LogD (pH = 7.4): 2.5841398
• Log P: 2.5843105
• Molar Refractivity: 60.5285 cm^3
• Polarizability: 24.706192 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%