dibromo-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 66910
• Molecular Formular: C4HBr2NO2S
• Molecular Mass: 286.92924
• Monoisotopic Mass: 284.80947328
• SMILES: s1c(nc(c1C(=O)O)Br)Br
• Canonical SMILES: Brc1nc(c(s1)C(=O)O)Br
• InChI: InChI=1S/C4HBr2NO2S/c5-2-1(3(8)9)10-4(6)7-2/h(H,8,9)
• InChIKey: VHMOYJYPQAAQJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 139669-96-8
• MDL Number: MFCD09909678
• PubChem SID: 162032646
• PubChem CID: 15141958

CALCULATED PROPERTIES

• Molar Refractivity: 44.3965 cm^3
• Polarizability: 17.162325 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.072671
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.064490594
• LogD (pH = 7.4): -1.0049003
• Log P: 2.4604027

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%