3-bromo-2-tert-butylimidazo[1,2-a]pyridine

• ChemBase ID: 75711
• Molecular Formular: C11H13BrN2
• Molecular Mass: 253.13832
• Monoisotopic Mass: 252.02621043
• SMILES: n12c(c(C(C)(C)C)nc1cccc2)Br
• Canonical SMILES: Brc1n2ccccc2nc1C(C)(C)C
• InChI: InChI=1S/C11H13BrN2/c1-11(2,3)9-10(12)14-7-5-4-6-8(14)13-9/h4-7H,1-3H3
• InChIKey: IPHJVOCATFFPSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-tert-butylimidazo[1,2-a]pyridine
• IUPAC Traditional name: 3-bromo-2-tert-butylimidazo[1,2-a]pyridine
• Synonyms: 3-Bromo-2-tert-butylimidazo[1,2-a]pyridine

Database IDs

• CAS Number: 904813-48-5
• MDL Number: MFCD06660407
• PubChem SID: 162040629
• PubChem CID: 16740753

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9888763
• LogD (pH = 7.4): 3.1569023
• Log P: 3.1595643
• Molar Refractivity: 61.6351 cm^3
• Polarizability: 23.366318 Å^3
• Polar Surface Area: 17.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic