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

• ChemBase ID: 271987
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: c1(nc(sc1)CCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)CCc1ccccc1
• InChI: InChI=1S/C12H11NO2S/c14-12(15)10-8-16-11(13-10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15)
• InChIKey: JQBNOUSTIWPHQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD14539677
• PubChem SID: 164327897
• PubChem CID: 50990527

CALCULATED PROPERTIES

• Acid pKa: 3.2003725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7834569
• LogD (pH = 7.4): -0.37106022
• Log P: 3.077445
• Molar Refractivity: 61.9142 cm^3
• Polarizability: 23.590305 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 3.277

Product Information

• Purity: 95%