5-bromo-2-methyl-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 70657
• Molecular Formular: C5H4BrNO3
• Molecular Mass: 205.99416
• Monoisotopic Mass: 204.93745499
• SMILES: o1c(nc(c1Br)C(=O)O)C
• Canonical SMILES: Cc1oc(c(n1)C(=O)O)Br
• InChI: InChI=1S/C5H4BrNO3/c1-2-7-3(5(8)9)4(6)10-2/h1H3,(H,8,9)
• InChIKey: DYSCBFBGIQPIAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methyl-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-methyl-1,3-oxazole-4-carboxylic acid
• Synonyms: 5-Bromo-2-methyloxazole-4-carboxylic acid

Database IDs

• CAS Number: 1209573-86-3
• MDL Number: MFCD09999146
• PubChem SID: 162103503
• PubChem CID: 45789782

CALCULATED PROPERTIES

• Acid pKa: 3.827806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1246018
• LogD (pH = 7.4): -2.6986492
• Log P: 0.5507433
• Molar Refractivity: 35.4971 cm^3
• Polarizability: 13.819196 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%