3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoic acid

• ChemBase ID: 264854
• Molecular Formular: C12H10BrNO4
• Molecular Mass: 312.1161
• Monoisotopic Mass: 310.97931981
• SMILES: n1oc(cc1C)COc1c(cc(C(=O)O)cc1)Br
• Canonical SMILES: Cc1noc(c1)COc1ccc(cc1Br)C(=O)O
• InChI: InChI=1S/C12H10BrNO4/c1-7-4-9(18-14-7)6-17-11-3-2-8(12(15)16)5-10(11)13/h2-5H,6H2,1H3,(H,15,16)
• InChIKey: WFJRSMVFXHOEJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoic acid
• IUPAC Traditional name: 3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoic acid
• Synonyms: 3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoic acid

Database IDs

• MDL Number: MFCD14705653
• PubChem SID: 164320764
• PubChem CID: 47002303

CALCULATED PROPERTIES

• Acid pKa: 4.2203383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0827726
• LogD (pH = 7.4): -0.6372646
• Log P: 2.3823
• Molar Refractivity: 67.9238 cm^3
• Polarizability: 25.542164 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.712

Product Information

• Purity: 95%