methyl 2-(4-phenyl-1,3-thiazol-2-yl)acetate

• ChemBase ID: 250285
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: n1c(scc1c1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C12H11NO2S/c1-15-12(14)7-11-13-10(8-16-11)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
• InChIKey: OGNQEXKJRUCLAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-phenyl-1,3-thiazol-2-yl)acetate
• IUPAC Traditional name: methyl 2-(4-phenyl-1,3-thiazol-2-yl)acetate
• Synonyms: methyl (4-phenyl-1,3-thiazol-2-yl)acetate

Database IDs

• CAS Number: 93001-82-2
• MDL Number: MFCD07343815
• PubChem SID: 164306195
• PubChem CID: 7130876

CALCULATED PROPERTIES

• Acid pKa: 19.440212
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8262777
• LogD (pH = 7.4): 2.826301
• Log P: 2.8263016
• Molar Refractivity: 61.5845 cm^3
• Polarizability: 25.334972 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 2.262

Product Information

• Purity: 95%