2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 264186
• Molecular Formular: C11H9NO3S
• Molecular Mass: 235.25906
• Monoisotopic Mass: 235.03031415
• SMILES: c1(sc(nc1)COc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(s1)COc1ccccc1
• InChI: InChI=1S/C11H9NO3S/c13-11(14)9-6-12-10(16-9)7-15-8-4-2-1-3-5-8/h1-6H,7H2,(H,13,14)
• InChIKey: UZJZXIIZCKLJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD10008839
• PubChem SID: 164320096
• PubChem CID: 28473199

CALCULATED PROPERTIES

• Acid pKa: 3.1904228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22525933
• LogD (pH = 7.4): -1.3852669
• Log P: 2.0620291
• Molar Refractivity: 58.7095 cm^3
• Polarizability: 22.631666 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.318

Product Information

• Purity: 95%