1-(1,3-thiazol-4-yl)propan-1-one

• ChemBase ID: 148088
• Molecular Formular: C6H7NOS
• Molecular Mass: 141.19088
• Monoisotopic Mass: 141.02483485
• SMILES: CCC(=O)c1cscn1
• Canonical SMILES: CCC(=O)c1cscn1
• InChI: InChI=1S/C6H7NOS/c1-2-6(8)5-3-9-4-7-5/h3-4H,2H2,1H3
• InChIKey: FRDBSJNXMBGYRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-thiazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-(1,3-thiazol-4-yl)propan-1-one
• Synonyms: Thiazole-4-carboxylic acid ethyl ester; Ethyl 4-thiazolecarboxylate; 噻唑-4-羧酸乙酯; 噻唑-4-甲酸乙酯

Database IDs

• CAS Number: 14527-43-6
• MDL Number: MFCD03788566
• PubChem SID: 162242265
• PubChem CID: 15050021

CALCULATED PROPERTIES

• Acid pKa: 15.06942
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2760656
• LogD (pH = 7.4): 1.2760721
• Log P: 1.2760723
• Molar Refractivity: 35.9241 cm^3
• Polarizability: 13.732259 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-55 °C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H7NO2S

DETAILS

Sigma Aldrich - 707112

Packaging
500 mg in glass bottle