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

• ChemBase ID: 117525
• Molecular Formular: C4HBrClNO2S
• Molecular Mass: 242.47824
• Monoisotopic Mass: 240.85998896
• SMILES: c1(c(sc(n1)Cl)Br)C(=O)O
• Canonical SMILES: Clc1sc(c(n1)C(=O)O)Br
• InChI: InChI=1S/C4HBrClNO2S/c5-2-1(3(8)9)7-4(6)10-2/h(H,8,9)
• InChIKey: XKHUFILOBFSNCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 103878-60-0
• MDL Number: MFCD12404924
• PubChem SID: 162090059
• PubChem CID: 21297397

CALCULATED PROPERTIES

• Acid pKa: 3.0551174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11214028
• LogD (pH = 7.4): -0.94343793
• Log P: 2.5242348
• Molar Refractivity: 39.9592 cm^3
• Polarizability: 15.943096 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.565

Product Information

• Purity: 95+%