2-[(4-chlorophenyl)amino]-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 44556
• Molecular Formular: C10H7ClN2O2S
• Molecular Mass: 254.69278
• Monoisotopic Mass: 253.99167615
• SMILES: c1(nc(sc1)Nc1ccc(Cl)cc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)Nc1scc(n1)C(=O)O
• InChI: InChI=1S/C10H7ClN2O2S/c11-6-1-3-7(4-2-6)12-10-13-8(5-16-10)9(14)15/h1-5H,(H,12,13)(H,14,15)
• InChIKey: CKPFGKWKFOXQJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)amino]-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-[(4-chlorophenyl)amino]-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(4-Chloroanilino)-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 165682-82-6
• MDL Number: MFCD04117332
• PubChem SID: 162049319
• PubChem CID: 2757762

CALCULATED PROPERTIES

• Acid pKa: 3.925316
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8188857
• LogD (pH = 7.4): 0.20148462
• Log P: 3.4036922
• Molar Refractivity: 60.9149 cm^3
• Polarizability: 23.159832 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277 - 279 °C; 277-279°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%