dibromo-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 117524
• Molecular Formular: C4HBr2NO2S
• Molecular Mass: 286.92924
• Monoisotopic Mass: 284.80947328
• SMILES: c1(c(sc(n1)Br)Br)C(=O)O
• Canonical SMILES: Brc1sc(c(n1)C(=O)O)Br
• InChI: InChI=1S/C4HBr2NO2S/c5-2-1(3(8)9)7-4(6)10-2/h(H,8,9)
• InChIKey: BJOOXANOAMTJPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 943735-44-2
• MDL Number: MFCD10001381
• PubChem SID: 162102732
• PubChem CID: 38996185

CALCULATED PROPERTIES

• Acid pKa: 3.0557945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2628162
• LogD (pH = 7.4): -0.79329526
• Log P: 2.6742876
• Molar Refractivity: 42.5581 cm^3
• Polarizability: 17.144073 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.771

Product Information

• Purity: 95+%