methyl 3-(4-methyl-1,3-thiazol-5-yl)propanoate

• ChemBase ID: 295758
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: Cc1c(scn1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCc1scnc1C
• InChI: InChI=1S/C8H11NO2S/c1-6-7(12-5-9-6)3-4-8(10)11-2/h5H,3-4H2,1-2H3
• InChIKey: QGTSHBYMLBAWIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-methyl-1,3-thiazol-5-yl)propanoate
• IUPAC Traditional name: methyl 3-(4-methyl-1,3-thiazol-5-yl)propanoate
• Synonyms: 5-(2-Acetoxyethyl)-4-methylthiazole; Sulfurol acetate; 2-(4-Methyl-5-thiazolyl)ethyl acetate; 2-(4-甲基-5-噻唑基)乙酸乙酯

Database IDs

• CAS Number: 656-53-1
• EC Number: 211-515-7
• MDL Number: MFCD00005338
• PubChem SID: 180681289
• PubChem CID: 3774605

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1237261
• LogD (pH = 7.4): 1.124055
• Log P: 1.1240592
• Molar Refractivity: 46.4737 cm^3
• Polarizability: 18.049498 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-118°C/6mm
• Flash Point: >110°C(230°F)
• Density: 1.147
• Refractive Index: 1.5100

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%