3-[4-(bromomethyl)-1,3-oxazol-2-yl]aniline

• ChemBase ID: 810947
• Molecular Formular: C10H9BrN2O
• Molecular Mass: 253.09526
• Monoisotopic Mass: 251.98982492
• SMILES: Nc1cc(ccc1)c1occ(n1)CBr
• Canonical SMILES: BrCc1coc(n1)c1cccc(c1)N
• InChI: InChI=1S/C10H9BrN2O/c11-5-9-6-14-10(13-9)7-2-1-3-8(12)4-7/h1-4,6H,5,12H2
• InChIKey: MEZBYVCFMVAHQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(bromomethyl)-1,3-oxazol-2-yl]aniline
• IUPAC Traditional name: 3-[4-(bromomethyl)-1,3-oxazol-2-yl]aniline
• Synonyms: 3-(4-BROMOMETHYL-OXAZOL-2-YL)-PHENYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9637367
• LogD (pH = 7.4): 1.9651724
• Log P: 1.9651908
• Molar Refractivity: 68.8976 cm^3
• Polarizability: 22.257072 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%