5-(bromomethyl)-4,5-dihydro-1,3-oxazol-2-amine hydrobromide

• ChemBase ID: 13952
• Molecular Formular: C4H8Br2N2O
• Molecular Mass: 259.92712
• Monoisotopic Mass: 257.90033689
• SMILES: C1N=C(OC1CBr)N.Br
• Canonical SMILES: NC1=NCC(O1)CBr.Br
• InChI: InChI=1S/C4H7BrN2O.BrH/c5-1-3-2-7-4(6)8-3;/h3H,1-2H2,(H2,6,7);1H
• InChIKey: DAKLBHWVCDAYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-4,5-dihydro-1,3-oxazol-2-amine hydrobromide
• IUPAC Traditional name: 5-(bromomethyl)-4,5-dihydro-1,3-oxazol-2-amine hydrobromide
• Synonyms: 5-Bromomethyl-4,5-dihydro-oxazol-2-ylamine hydrobromide

Database IDs

• MDL Number: MFCD01617431
• PubChem SID: 160977259
• PubChem CID: 21568553

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3494767
• LogD (pH = 7.4): 0.17323726
• Log P: 0.58766764
• Molar Refractivity: 33.4623 cm^3
• Polarizability: 12.919115 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false