dimethyl-1,3-thiazol-5-yl propanoate

• ChemBase ID: 295650
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: CCC(=O)Oc1c(nc(s1)C)C
• Canonical SMILES: CCC(=O)Oc1sc(nc1C)C
• InChI: InChI=1S/C8H11NO2S/c1-4-7(10)11-8-5(2)9-6(3)12-8/h4H2,1-3H3
• InChIKey: PEMGSWBNOOUPHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,3-thiazol-5-yl propanoate
• IUPAC Traditional name: dimethyl-1,3-thiazol-5-yl propanoate
• Synonyms: 2,4-Dimethylthiazole-5-carboxylic acid ethyl ester; Ethyl 2,4-dimethylthiazole-5-carboxylate; 2,4-二甲基噻唑-5-甲酸乙酯

Database IDs

• CAS Number: 7210-77-7
• MDL Number: MFCD00052874
• PubChem SID: 180681181
• PubChem CID: 42552778

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3601396
• LogD (pH = 7.4): 1.3602647
• Log P: 1.3602663
• Molar Refractivity: 45.2178 cm^3
• Polarizability: 17.97003 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%