4-[5-(bromomethyl)-1,2-oxazol-3-yl]aniline

• ChemBase ID: 810893
• Molecular Formular: C10H9BrN2O
• Molecular Mass: 253.09526
• Monoisotopic Mass: 251.98982492
• SMILES: Nc1ccc(cc1)c1noc(c1)CBr
• Canonical SMILES: BrCc1onc(c1)c1ccc(cc1)N
• InChI: InChI=1S/C10H9BrN2O/c11-6-9-5-10(13-14-9)7-1-3-8(12)4-2-7/h1-5H,6,12H2
• InChIKey: MAQMJMBFWMRVRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(bromomethyl)-1,2-oxazol-3-yl]aniline
• IUPAC Traditional name: 4-[5-(bromomethyl)-1,2-oxazol-3-yl]aniline
• Synonyms: 4-(5-BROMOMETHYL-ISOXAZOL-3-YL)-PHENYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2335348
• LogD (pH = 7.4): 2.234665
• Log P: 2.2346795
• Molar Refractivity: 59.6925 cm^3
• Polarizability: 22.883495 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%