methyl 6-bromo-2,1-benzoxazole-3-carboxylate

• ChemBase ID: 118078
• Molecular Formular: C9H6BrNO3
• Molecular Mass: 256.05284
• Monoisotopic Mass: 254.95310506
• SMILES: c1(c2c(no1)cc(cc2)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1onc2c1ccc(c2)Br
• InChI: InChI=1S/C9H6BrNO3/c1-13-9(12)8-6-3-2-5(10)4-7(6)11-14-8/h2-4H,1H3
• InChIKey: JLTDDCRBEPCXQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-2,1-benzoxazole-3-carboxylate
• IUPAC Traditional name: methyl 6-bromo-2,1-benzoxazole-3-carboxylate
• Synonyms: methyl 6-bromo-2,1-benzisoxazole-3-carboxylate

Database IDs

• MDL Number: MFCD16653377
• PubChem SID: 162089447
• PubChem CID: 45496745

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.405349
• LogD (pH = 7.4): 2.405349
• Log P: 2.405349
• Molar Refractivity: 53.1038 cm^3
• Polarizability: 21.165697 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.131

Product Information

• Purity: 95+%