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

• ChemBase ID: 236896
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: c1(sc(nc1)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(s1)Cc1ccccc1
• InChI: InChI=1S/C11H9NO2S/c13-11(14)9-7-12-10(15-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)
• InChIKey: HJUSLPCNLXKZRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10008832
• PubChem SID: 164292806
• PubChem CID: 21391981

CALCULATED PROPERTIES

• Acid pKa: 3.249468
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13230199
• LogD (pH = 7.4): -1.0601546
• Log P: 2.3794656
• Molar Refractivity: 57.4693 cm^3
• Polarizability: 21.834284 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.698

Product Information

• Purity: 95%