4-methyl-2-(thiophen-3-yl)-1,3-thiazol-5-yl formate

• ChemBase ID: 297862
• Molecular Formular: C9H7NO2S2
• Molecular Mass: 225.28738
• Monoisotopic Mass: 224.99182047
• SMILES: Cc1c(sc(n1)c1ccsc1)OC=O
• Canonical SMILES: O=COc1sc(nc1C)c1cscc1
• InChI: InChI=1S/C9H7NO2S2/c1-6-9(12-5-11)14-8(10-6)7-2-3-13-4-7/h2-5H,1H3
• InChIKey: CJTLPHUSMQIVFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(thiophen-3-yl)-1,3-thiazol-5-yl formate
• IUPAC Traditional name: 4-methyl-2-(thiophen-3-yl)-1,3-thiazol-5-yl formate
• Synonyms: 4-Methyl-2-(3-thienyl)thiazole-5-carboxylic acid; 4-甲基-2-(3-噻吩基)噻唑-5-羧酸

Database IDs

• MDL Number: MFCD07352306
• PubChem SID: 180683393
• PubChem CID: 73995250

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2931683
• LogD (pH = 7.4): 2.293179
• Log P: 2.2931793
• Molar Refractivity: 63.8671 cm^3
• Polarizability: 21.469156 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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: 97%