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

• ChemBase ID: 240590
• Molecular Formular: C11H11BrN2O2S
• Molecular Mass: 315.18624
• Monoisotopic Mass: 313.9724606
• SMILES: n1c(scc1c1cnccc1)C(=O)OCC.Br
• Canonical SMILES: CCOC(=O)c1scc(n1)c1cccnc1.Br
• InChI: InChI=1S/C11H10N2O2S.BrH/c1-2-15-11(14)10-13-9(7-16-10)8-4-3-5-12-6-8;/h3-7H,2H2,1H3;1H
• InChIKey: FYBZUZDXWJRXDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(pyridin-3-yl)-1,3-thiazole-2-carboxylate hydrobromide
• IUPAC Traditional name: ethyl 4-(pyridin-3-yl)-1,3-thiazole-2-carboxylate hydrobromide
• Synonyms: ethyl 4-(pyridin-3-yl)-1,3-thiazole-2-carboxylate hydrobromide

Database IDs

• MDL Number: MFCD22392177
• PubChem SID: 164296500
• PubChem CID: 71756591

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9654167
• LogD (pH = 7.4): 1.9850146
• Log P: 1.9852717
• Molar Refractivity: 60.1248 cm^3
• Polarizability: 24.45185 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.373

Product Information

• Purity: 95%