methyl 2-bromo-1,3-oxazole-5-carboxylate

• ChemBase ID: 70760
• Molecular Formular: C5H4BrNO3
• Molecular Mass: 205.99416
• Monoisotopic Mass: 204.93745499
• SMILES: o1c(ncc1C(=O)OC)Br
• Canonical SMILES: COC(=O)c1cnc(o1)Br
• InChI: InChI=1S/C5H4BrNO3/c1-9-4(8)3-2-7-5(6)10-3/h2H,1H3
• InChIKey: VZASWAMBNWCQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-1,3-oxazole-5-carboxylate
• IUPAC Traditional name: methyl 2-bromo-1,3-oxazole-5-carboxylate
• Synonyms: Methyl 2-bromooxazole-5-carboxylate

Database IDs

• CAS Number: 1092351-96-6
• MDL Number: MFCD11109415
• PubChem SID: 162036471
• PubChem CID: 37818714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9026824
• LogD (pH = 7.4): 0.9026824
• Log P: 0.9026824
• Molar Refractivity: 36.295 cm^3
• Polarizability: 14.135357 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%