5-bromo-2-(pyridin-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 245807
• Molecular Formular: C12H8BrN3
• Molecular Mass: 274.11602
• Monoisotopic Mass: 272.99015927
• SMILES: n1c([nH]c2c1cc(cc2)Br)c1ncccc1
• Canonical SMILES: Brc1ccc2c(c1)nc([nH]2)c1ccccn1
• InChI: InChI=1S/C12H8BrN3/c13-8-4-5-9-11(7-8)16-12(15-9)10-3-1-2-6-14-10/h1-7H,(H,15,16)
• InChIKey: UPORMWWQCXNWOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(pyridin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-bromo-2-(pyridin-2-yl)-1H-1,3-benzodiazole
• Synonyms: 5-bromo-2-(pyridin-2-yl)-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD20403487
• PubChem SID: 164301717
• PubChem CID: 64723939

CALCULATED PROPERTIES

• Acid pKa: 10.39549
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2210398
• LogD (pH = 7.4): 3.2208178
• Log P: 3.2212048
• Molar Refractivity: 75.164 cm^3
• Polarizability: 26.682571 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.407

Product Information

• Purity: 95%