3-(bromomethyl)-4-methyl-1,2,5-oxadiazole

• ChemBase ID: 274115
• Molecular Formular: C4H5BrN2O
• Molecular Mass: 176.9993
• Monoisotopic Mass: 175.95852479
• SMILES: c1(nonc1C)CBr
• Canonical SMILES: Cc1nonc1CBr
• InChI: InChI=1S/C4H5BrN2O/c1-3-4(2-5)7-8-6-3/h2H2,1H3
• InChIKey: FLEQPQKCOOUUOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)-4-methyl-1,2,5-oxadiazole
• IUPAC Traditional name: 3-(bromomethyl)-4-methyl-1,2,5-oxadiazole
• Synonyms: 3-(bromomethyl)-4-methyl-1,2,5-oxadiazole

Database IDs

• CAS Number: 90507-32-7
• MDL Number: MFCD18785611
• PubChem SID: 164330025
• PubChem CID: 19832741

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5476705
• LogD (pH = 7.4): 0.5476705
• Log P: 0.5476705
• Molar Refractivity: 33.3483 cm^3
• Polarizability: 12.125986 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.165

Product Information

• Purity: 95%