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

• ChemBase ID: 43951
• Molecular Formular: C10H8N2O2S
• Molecular Mass: 220.24772
• Monoisotopic Mass: 220.03064851
• SMILES: c1(nc(sc1)Nc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)Nc1ccccc1
• InChI: InChI=1S/C10H8N2O2S/c13-9(14)8-6-15-10(12-8)11-7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)
• InChIKey: NFVZOGAQSIUAJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylamino)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(phenylamino)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(Phenylamino)-1,3-thiazole-4-carboxylic acid; 2-Anilino-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 165683-01-2
• MDL Number: MFCD04117336
• PubChem SID: 162048714
• PubChem CID: 2760358

CALCULATED PROPERTIES

• Acid pKa: 3.9253166
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.214841
• LogD (pH = 7.4): -0.4025598
• Log P: 2.7996476
• Molar Refractivity: 56.1101 cm^3
• Polarizability: 21.231459 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 - 280 °C; 278-280°C

Safety Information

• Storage Warning: Harmful/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%