2-methyl-1,3-thiazol-4-yl propanoate

• ChemBase ID: 295229
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: CCC(=O)Oc1csc(n1)C
• Canonical SMILES: CCC(=O)Oc1csc(n1)C
• InChI: InChI=1S/C7H9NO2S/c1-3-7(9)10-6-4-11-5(2)8-6/h4H,3H2,1-2H3
• InChIKey: CIIQUXUWDYVYRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-thiazol-4-yl propanoate
• IUPAC Traditional name: 2-methyl-1,3-thiazol-4-yl propanoate
• Synonyms: 2-Methylthiazole-4-carboxylic acid ethyl ester; Ethyl 2-methylthiazole-4-carboxylate; 2-甲基噻唑-4-甲酸乙酯

Database IDs

• CAS Number: 6436-59-5
• MDL Number: MFCD00156148
• PubChem SID: 180680760
• PubChem CID: 42552675

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.657357
• LogD (pH = 7.4): 1.6573577
• Log P: 1.6573577
• Molar Refractivity: 41.7799 cm^3
• Polarizability: 16.21361 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-56°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• 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%