5-bromo-1-cyclohexyl-1H-1,3-benzodiazole

• ChemBase ID: 291072
• Molecular Formular: C13H15BrN2
• Molecular Mass: 279.1756
• Monoisotopic Mass: 278.04186049
• SMILES: Brc1ccc2n(C3CCCCC3)cnc2c1
• Canonical SMILES: Brc1ccc2c(c1)ncn2C1CCCCC1
• InChI: InChI=1S/C13H15BrN2/c14-10-6-7-13-12(8-10)15-9-16(13)11-4-2-1-3-5-11/h6-9,11H,1-5H2
• InChIKey: WTLYFSPRQFBUHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1199773-22-2
• MDL Number: MFCD13195720
• PubChem SID: 180676603
• PubChem CID: 53216913

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8331287
• LogD (pH = 7.4): 4.0473356
• Log P: 4.0512033
• Molar Refractivity: 68.5022 cm^3
• Polarizability: 27.55453 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%