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

• ChemBase ID: 32568
• Molecular Formular: C12H11BrN2O2S
• Molecular Mass: 327.19694
• Monoisotopic Mass: 325.9724606
• SMILES: s1c(nc(c1C(=O)OCC)CBr)c1ccccn1
• Canonical SMILES: CCOC(=O)c1sc(nc1CBr)c1ccccn1
• InChI: InChI=1S/C12H11BrN2O2S/c1-2-17-12(16)10-9(7-13)15-11(18-10)8-5-3-4-6-14-8/h3-6H,2,7H2,1H3
• InChIKey: RNJKUHUGSBTCRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1138444-37-7
• MDL Number: MFCD11869291
• PubChem SID: 160995875
• PubChem CID: 46736799

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1719182
• LogD (pH = 7.4): 3.1719203
• Log P: 3.1719203
• Molar Refractivity: 82.7253 cm^3
• Polarizability: 28.41274 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-135 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H11BrN2O2S

DETAILS

Sigma Aldrich - 717258

Packaging
1 g in glass bottle