ethyl 5-bromo-1,3,4-thiadiazole-2-carboxylate

• ChemBase ID: 180499
• Molecular Formular: C5H5BrN2O2S
• Molecular Mass: 237.0744
• Monoisotopic Mass: 235.92551041
• SMILES: s1c(nnc1Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc(s1)Br
• InChI: InChI=1S/C5H5BrN2O2S/c1-2-10-4(9)3-7-8-5(6)11-3/h2H2,1H3
• InChIKey: KDZLTNORBKZJKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-1,3,4-thiadiazole-2-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-1,3,4-thiadiazole-2-carboxylate
• Synonyms: Ethyl 5-bromo-1,3,4-thiadiazole-2-carboxylate

Database IDs

• CAS Number: 1030613-07-0
• PubChem SID: 164236409
• PubChem CID: 52987824

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3501889
• LogD (pH = 7.4): 1.3501889
• Log P: 1.3501889
• Molar Refractivity: 45.2651 cm^3
• Polarizability: 16.900753 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%