methyl 5-(bromomethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate

• ChemBase ID: 243295
• Molecular Formular: C6H8BrNO3
• Molecular Mass: 222.03662
• Monoisotopic Mass: 220.96875512
• SMILES: C1(=NOC(C1)CBr)C(=O)OC
• Canonical SMILES: COC(=O)C1=NOC(C1)CBr
• InChI: InChI=1S/C6H8BrNO3/c1-10-6(9)5-2-4(3-7)11-8-5/h4H,2-3H2,1H3
• InChIKey: RQMDBXDIAPHXMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628359
• PubChem SID: 164299205
• PubChem CID: 71757218

CALCULATED PROPERTIES

• Acid pKa: 19.939352
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6806357
• LogD (pH = 7.4): 1.6806358
• Log P: 1.6806358
• Molar Refractivity: 41.2001 cm^3
• Polarizability: 16.313757 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.025

Product Information

• Purity: 95%