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

• ChemBase ID: 288508
• Molecular Formular: C5H4BrNO2S
• Molecular Mass: 222.05976
• Monoisotopic Mass: 220.91461137
• SMILES: O=C(c1c(C)sc(Br)n1)O
• Canonical SMILES: Brc1sc(c(n1)C(=O)O)C
• InChI: InChI=1S/C5H4BrNO2S/c1-2-3(4(8)9)7-5(6)10-2/h1H3,(H,8,9)
• InChIKey: XSZIUHFDUUSYKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1194374-25-8
• MDL Number: MFCD12404925
• PubChem SID: 180674039
• PubChem CID: 53445893

CALCULATED PROPERTIES

• Acid pKa: 2.9843557
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.091781154
• LogD (pH = 7.4): -1.0910662
• Log P: 2.3853998
• Molar Refractivity: 40.8317 cm^3
• Polarizability: 15.559894 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%