4-bromo-2-methylquinoline

• ChemBase ID: 284697
• Molecular Formular: C10H8BrN
• Molecular Mass: 222.08122
• Monoisotopic Mass: 220.98401126
• SMILES: n1c2c(c(cc1C)Br)cccc2
• Canonical SMILES: Cc1cc(Br)c2c(n1)cccc2
• InChI: InChI=1S/C10H8BrN/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-6H,1H3
• InChIKey: BGIRQGWGBRSRGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methylquinoline
• IUPAC Traditional name: 4-bromo-2-methylquinoline
• Synonyms: 4-bromo-2-methylquinoline

Database IDs

• CAS Number: 50488-44-3
• MDL Number: MFCD02278398
• PubChem SID: 180670228
• PubChem CID: 15560677

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0160873
• LogD (pH = 7.4): 3.0308318
• Log P: 3.0310233
• Molar Refractivity: 52.1936 cm^3
• Polarizability: 21.37123 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.475

Product Information

• Purity: 95%; 95+%