ethyl 4-(bromomethyl)-2-(pyridin-4-yl)-1,3-thiazole-5-carboxylate

• ChemBase ID: 297872
• Molecular Formular: C12H11BrN2O2S
• Molecular Mass: 327.19694
• Monoisotopic Mass: 325.9724606
• SMILES: BrCc1nc(sc1C(=O)OCC)c1ccncc1
• Canonical SMILES: CCOC(=O)c1sc(nc1CBr)c1ccncc1
• InChI: InChI=1S/C12H11BrN2O2S/c1-2-17-12(16)10-9(7-13)15-11(18-10)8-3-5-14-6-4-8/h3-6H,2,7H2,1H3
• InChIKey: VHVNFCZHFWGVJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(bromomethyl)-2-(pyridin-4-yl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-(bromomethyl)-2-(pyridin-4-yl)-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 4-bromomethyl-2-(4-pyridyl)thiazole-5-carboxylate; 4-溴甲基-2-(4-吡啶基)噻唑-5-甲酸乙酯

Database IDs

• MDL Number: MFCD16294514
• PubChem SID: 180683403
• PubChem CID: 73012986

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7840939
• LogD (pH = 7.4): 2.786045
• Log P: 2.78607
• Molar Refractivity: 83.0973 cm^3
• Polarizability: 28.401754 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 95%