5-bromo-1-tert-butyl-1H-1,3-benzodiazole

• ChemBase ID: 291100
• Molecular Formular: C11H13BrN2
• Molecular Mass: 253.13832
• Monoisotopic Mass: 252.02621043
• SMILES: CC(n1cnc2cc(Br)ccc12)(C)C
• Canonical SMILES: Brc1ccc2c(c1)ncn2C(C)(C)C
• InChI: InChI=1S/C11H13BrN2/c1-11(2,3)14-7-13-9-6-8(12)4-5-10(9)14/h4-7H,1-3H3
• InChIKey: IILSCUZPOBADKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-tert-butyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-bromo-1-tert-butyl-1,3-benzodiazole
• Synonyms: 5-Bromo-1-(tert-butyl)-1H-benzo[d]imidazole

Database IDs

• CAS Number: 1187386-22-6
• MDL Number: MFCD12546516
• PubChem SID: 180676631
• PubChem CID: 46739596

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0954497
• LogD (pH = 7.4): 3.302209
• Log P: 3.3058922
• Molar Refractivity: 61.2936 cm^3
• Polarizability: 24.604944 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%