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

• ChemBase ID: 30771
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C11H9NO2S/c13-11(14)9-7-15-10(12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)
• InChIKey: OUVVHURAIHESSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36916-44-6
• MDL Number: MFCD02102513
• PubChem SID: 160994078
• PubChem CID: 1491570

CALCULATED PROPERTIES

• Acid pKa: 3.1908321
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33756006
• LogD (pH = 7.4): -0.8158763
• Log P: 2.6328764
• Molar Refractivity: 57.3132 cm^3
• Polarizability: 21.830404 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 176 °C
• Hydrophobicity(logP): 3.118

Safety Information

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

Product Information

• Purity: >95%; 95%