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

• ChemBase ID: 54325
• Molecular Formular: C11H11BrN2O2S
• Molecular Mass: 315.18624
• Monoisotopic Mass: 313.9724606
• SMILES: c1(C(=O)OCC)csc(n1)c1cccnc1.Br
• Canonical SMILES: CCOC(=O)c1csc(n1)c1cccnc1.Br
• InChI: InChI=1S/C11H10N2O2S.BrH/c1-2-15-11(14)9-7-16-10(13-9)8-4-3-5-12-6-8;/h3-7H,2H2,1H3;1H
• InChIKey: LZZFPYIEESZAHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18384861
• PubChem SID: 162059088
• PubChem CID: 56832339

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9735508
• LogD (pH = 7.4): 1.9851216
• Log P: 1.9852717
• Molar Refractivity: 70.613 cm^3
• Polarizability: 23.788116 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%