2-[2-(phenylamino)-1,3-thiazol-4-yl]benzoic acid

• ChemBase ID: 39983
• Molecular Formular: C16H12N2O2S
• Molecular Mass: 296.34368
• Monoisotopic Mass: 296.06194863
• SMILES: n1c(c2c(C(=O)O)cccc2)csc1Nc1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1c1csc(n1)Nc1ccccc1
• InChI: InChI=1S/C16H12N2O2S/c19-15(20)13-9-5-4-8-12(13)14-10-21-16(18-14)17-11-6-2-1-3-7-11/h1-10H,(H,17,18)(H,19,20)
• InChIKey: REFLUNVZMMDQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(phenylamino)-1,3-thiazol-4-yl]benzoic acid
• IUPAC Traditional name: 2-[2-(phenylamino)-1,3-thiazol-4-yl]benzoic acid
• Synonyms: 2-(2-Anilino-1,3-thiazol-4-yl)benzene-carboxylic acid; 2-(2-anilino-1,3-thiazol-4-yl)benzenecarboxylic acid

Database IDs

• CAS Number: 303150-09-6
• MDL Number: MFCD00141947
• PubChem SID: 161003290
• PubChem CID: 2766898

CALCULATED PROPERTIES

• Acid pKa: 3.4612362
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.330385
• LogD (pH = 7.4): 1.036679
• Log P: 4.1696796
• Molar Refractivity: 81.2463 cm^3
• Polarizability: 32.10446 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 231 °C; 228-231°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%