2-phenyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 54309
• Molecular Formular: C10H7NO2S
• Molecular Mass: 205.23308
• Monoisotopic Mass: 205.01974947
• SMILES: c1cccc(c1)c1sc(cn1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(s1)c1ccccc1
• InChI: InChI=1S/C10H7NO2S/c12-10(13)8-6-11-9(14-8)7-4-2-1-3-5-7/h1-6H,(H,12,13)
• InChIKey: LCALUFNLWHYTKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-phenyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-Phenyl-thiazole-5-carboxylic acid; 2-phenyl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD07376773
• PubChem SID: 162059072
• PubChem CID: 139087

CALCULATED PROPERTIES

• Acid pKa: 3.2304947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19333665
• LogD (pH = 7.4): -0.99404866
• Log P: 2.4468312
• Molar Refractivity: 63.4083 cm^3
• Polarizability: 20.742254 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 2.729

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%