2-(2,3-dichlorophenyl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 101973
• Molecular Formular: C10H5Cl2NO2S
• Molecular Mass: 274.1232
• Monoisotopic Mass: 272.94180477
• SMILES: n1c(c2c(c(Cl)ccc2)Cl)scc1C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C10H5Cl2NO2S/c11-6-3-1-2-5(8(6)12)9-13-7(4-16-9)10(14)15/h1-4H,(H,14,15)
• InChIKey: ANTJCNIMRNBFMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dichlorophenyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(2,3-dichlorophenyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(2,3-dichlorophenyl)-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 257876-07-6
• MDL Number: MFCD00208015
• PubChem SID: 162089203
• PubChem CID: 2743987

CALCULATED PROPERTIES

• Acid pKa: 3.1748865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.605943
• LogD (pH = 7.4): 0.45830083
• Log P: 3.9083314
• Molar Refractivity: 72.8618 cm^3
• Polarizability: 24.64095 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%