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

• ChemBase ID: 283174
• Molecular Formular: C10H7NO2S
• Molecular Mass: 205.23308
• Monoisotopic Mass: 205.01974947
• SMILES: c1(cc(ns1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1snc(c1)c1ccccc1
• InChI: InChI=1S/C10H7NO2S/c12-10(13)9-6-8(11-14-9)7-4-2-1-3-5-7/h1-6H,(H,12,13)
• InChIKey: IEGXCDUXWSIMOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11044188
• PubChem SID: 180668705
• PubChem CID: 20265390

CALCULATED PROPERTIES

• Acid pKa: 3.1829908
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46959066
• LogD (pH = 7.4): -0.68299073
• Log P: 2.7659574
• Molar Refractivity: 53.8035 cm^3
• Polarizability: 21.41209 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 2.954

Product Information

• Purity: 95%