6-bromo-1-(oxan-4-yl)-1H-1,3-benzodiazole

• ChemBase ID: 287829
• Molecular Formular: C12H13BrN2O
• Molecular Mass: 281.14842
• Monoisotopic Mass: 280.02112505
• SMILES: Brc1ccc2ncn(C3CCOCC3)c2c1
• Canonical SMILES: Brc1ccc2c(c1)n(cn2)C1CCOCC1
• InChI: InChI=1S/C12H13BrN2O/c13-9-1-2-11-12(7-9)15(8-14-11)10-3-5-16-6-4-10/h1-2,7-8,10H,3-6H2
• InChIKey: FFOAWGHMBUULGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1-(oxan-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 6-bromo-1-(oxan-4-yl)-1,3-benzodiazole
• Synonyms: 6-Bromo-1-(tetrahydro-2H-pyran-4-yl)-1H-benzo[d]imidazole

Database IDs

• CAS Number: 1245649-58-4
• PubChem SID: 180673360
• PubChem CID: 52988039

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9442581
• LogD (pH = 7.4): 2.2078967
• Log P: 2.2131188
• Molar Refractivity: 65.9635 cm^3
• Polarizability: 26.452154 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%