2-benzyl-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 30788
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: c1(c(nc(s1)Cc1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)Cc1ccccc1
• InChI: InChI=1S/C12H11NO2S/c1-8-11(12(14)15)16-10(13-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)
• InChIKey: SGWCGSNQYPEXBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-benzyl-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-benzyl-4-methyl-1,3-thiazole-5-carboxylic acid; 2-Benzyl-4-methyl-thiazole-5-carboxylic acid

Database IDs

• CAS Number: 876715-98-9
• MDL Number: MFCD07643224
• PubChem SID: 160994095
• PubChem CID: 6484143

CALCULATED PROPERTIES

• Acid pKa: 3.0961142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12042249
• LogD (pH = 7.4): -0.95363545
• Log P: 2.5108356
• Molar Refractivity: 62.0608 cm^3
• Polarizability: 23.58581 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 2.897

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%