3-(5-bromothiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 34956
• Molecular Formular: C9H6BrNO3S
• Molecular Mass: 288.11784
• Monoisotopic Mass: 286.92517606
• SMILES: c1(c(noc1C)c1sc(cc1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(s1)c1noc(c1C(=O)O)C
• InChI: InChI=1S/C9H6BrNO3S/c1-4-7(9(12)13)8(11-14-4)5-2-3-6(10)15-5/h2-3H,1H3,(H,12,13)
• InChIKey: FAEORLGNVFZBAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromothiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 3-(5-bromothiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxylic acid
• Synonyms: 3-(5-Bromothien-2-yl)-5-methylisoxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD07376140
• PubChem SID: 160998263
• PubChem CID: 22579285

CALCULATED PROPERTIES

• Acid pKa: 3.911551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3453186
• LogD (pH = 7.4): -0.26769105
• Log P: 2.9399078
• Molar Refractivity: 58.3427 cm^3
• Polarizability: 23.092216 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false