1-(5-bromo-1,3,4-thiadiazol-2-yl)piperazine

• ChemBase ID: 65434
• Molecular Formular: C6H9BrN4S
• Molecular Mass: 249.13146
• Monoisotopic Mass: 247.97312931
• SMILES: c1(sc(nn1)Br)N1CCNCC1
• Canonical SMILES: Brc1nnc(s1)N1CCNCC1
• InChI: InChI=1S/C6H9BrN4S/c7-5-9-10-6(12-5)11-3-1-8-2-4-11/h8H,1-4H2
• InChIKey: CTWJVUVCUIESTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-1,3,4-thiadiazol-2-yl)piperazine
• IUPAC Traditional name: 1-(5-bromo-1,3,4-thiadiazol-2-yl)piperazine
• Synonyms: 1-(5-Bromo-1,3,4-thiadiazol-2-yl)piperazine

Database IDs

• MDL Number: MFCD20369138
• PubChem SID: 162031173
• PubChem CID: 64622247

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7954928
• LogD (pH = 7.4): -0.15339549
• Log P: 1.0687245
• Molar Refractivity: 53.6713 cm^3
• Polarizability: 19.679249 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113 °C; 111-113°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 97%