2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetic acid

• ChemBase ID: 42752
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: n1c(sc(c1CC(=O)O)C)c1ccccc1
• Canonical SMILES: OC(=O)Cc1nc(sc1C)c1ccccc1
• InChI: InChI=1S/C12H11NO2S/c1-8-10(7-11(14)15)13-12(16-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)
• InChIKey: SZYXURFSAUXFNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetic acid
• IUPAC Traditional name: (5-methyl-2-phenyl-1,3-thiazol-4-yl)acetic acid
• Synonyms: (5-Methyl-2-phenyl-1,3-thiazol-4-yl)acetic acid; 2-(5-Methyl-2-phenyl-1,3-thiazol-4-yl)acetic acid

Database IDs

• CAS Number: 101736-22-5
• MDL Number: MFCD00277218
• PubChem SID: 162047515
• PubChem CID: 2760017

CALCULATED PROPERTIES

• Acid pKa: 4.731929
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4755456
• LogD (pH = 7.4): 0.700126
• Log P: 3.3262682
• Molar Refractivity: 72.3599 cm^3
• Polarizability: 24.333172 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%