4-(bromomethyl)-2-methylquinoline

• ChemBase ID: 294891
• Molecular Formular: C11H10BrN
• Molecular Mass: 236.1078
• Monoisotopic Mass: 234.99966133
• SMILES: Cc1nc2c(cccc2)c(CBr)c1
• Canonical SMILES: BrCc1cc(C)nc2c1cccc2
• InChI: InChI=1S/C11H10BrN/c1-8-6-9(7-12)10-4-2-3-5-11(10)13-8/h2-6H,7H2,1H3
• InChIKey: STFAUTYDNFEXJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-2-methylquinoline
• IUPAC Traditional name: 4-(bromomethyl)-2-methylquinoline
• Synonyms: 4-(Bromomethyl)-2-methylquinoline

Database IDs

• CAS Number: 864779-06-6
• MDL Number: MFCD13688992
• PubChem SID: 180680422
• PubChem CID: 23001500

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9029446
• LogD (pH = 7.4): 3.0330584
• Log P: 3.035008
• Molar Refractivity: 57.4212 cm^3
• Polarizability: 23.103876 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%