5-bromo-6-fluoro-1-propyl-1H-1,3-benzodiazole

• ChemBase ID: 291108
• Molecular Formular: C10H10BrFN2
• Molecular Mass: 257.1022032
• Monoisotopic Mass: 256.00113855
• SMILES: CCCn1cnc2cc(Br)c(F)cc12
• Canonical SMILES: CCCn1cnc2c1cc(F)c(c2)Br
• InChI: InChI=1S/C10H10BrFN2/c1-2-3-14-6-13-9-4-7(11)8(12)5-10(9)14/h4-6H,2-3H2,1H3
• InChIKey: FZVSGNDLZQSANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-fluoro-1-propyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-bromo-6-fluoro-1-propyl-1,3-benzodiazole
• Synonyms: 5-Bromo-6-fluoro-1-propyl-1H-benzo[d]imidazole

Database IDs

• CAS Number: 1261940-19-5
• MDL Number: MFCD18311864
• PubChem SID: 180676639
• PubChem CID: 53216930

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0020263
• LogD (pH = 7.4): 3.2686532
• Log P: 3.273965
• Molar Refractivity: 56.977 cm^3
• Polarizability: 22.54382 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%