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

• ChemBase ID: 117523
• Molecular Formular: C4HBrClNO2S
• Molecular Mass: 242.47824
• Monoisotopic Mass: 240.85998896
• SMILES: c1(c(sc(n1)Br)Cl)C(=O)O
• Canonical SMILES: Brc1sc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C4HBrClNO2S/c5-4-7-1(3(8)9)2(6)10-4/h(H,8,9)
• InChIKey: YPVLHDUANVJQBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16615256
• PubChem SID: 162090012
• PubChem CID: 11379522

CALCULATED PROPERTIES

• Acid pKa: 3.048841
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.091707945
• LogD (pH = 7.4): -0.9589208
• Log P: 2.5095797
• Molar Refractivity: 39.7401 cm^3
• Polarizability: 15.963751 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+%