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

• ChemBase ID: 246755
• Molecular Formular: C4H2BrNO2S
• Molecular Mass: 208.03318
• Monoisotopic Mass: 206.89896131
• SMILES: c1(c(ncs1)Br)C(=O)O
• Canonical SMILES: OC(=O)c1scnc1Br
• InChI: InChI=1S/C4H2BrNO2S/c5-3-2(4(7)8)9-1-6-3/h1H,(H,7,8)
• InChIKey: GQCIIZJOGXFYNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11111596
• PubChem SID: 164302665
• PubChem CID: 45480409

CALCULATED PROPERTIES

• Acid pKa: 3.0927818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.98109275
• LogD (pH = 7.4): -2.0661662
• Log P: 1.3963356
• Molar Refractivity: 36.7717 cm^3
• Polarizability: 13.8424425 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.858

Product Information

• Purity: 95%