6-bromo-4-methyl-2-(propan-2-yloxy)quinoline

• ChemBase ID: 291436
• Molecular Formular: C13H14BrNO
• Molecular Mass: 280.16036
• Monoisotopic Mass: 279.02587607
• SMILES: Cc1cc(OC(C)C)nc2ccc(Br)cc12
• Canonical SMILES: CC(Oc1cc(C)c2c(n1)ccc(c2)Br)C
• InChI: InChI=1S/C13H14BrNO/c1-8(2)16-13-6-9(3)11-7-10(14)4-5-12(11)15-13/h4-8H,1-3H3
• InChIKey: VXDCQOFHBFCOLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-methyl-2-(propan-2-yloxy)quinoline
• IUPAC Traditional name: 6-bromo-2-isopropoxy-4-methylquinoline
• Synonyms: 6-Bromo-2-isopropoxy-4-methylquinoline

Database IDs

• CAS Number: 1187386-11-3
• MDL Number: MFCD12913951
• PubChem SID: 180676967
• PubChem CID: 46739385

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6229963
• LogD (pH = 7.4): 4.6232405
• Log P: 4.623244
• Molar Refractivity: 68.5874 cm^3
• Polarizability: 27.575737 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%