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

• ChemBase ID: 65463
• Molecular Formular: C11H17BrN4O2S
• Molecular Mass: 349.24728
• Monoisotopic Mass: 348.0255588
• SMILES: c1(sc(nn1)Br)N1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: Brc1nnc(s1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17BrN4O2S/c1-11(2,3)18-10(17)16-6-4-15(5-7-16)9-14-13-8(12)19-9/h4-7H2,1-3H3
• InChIKey: GKJZEXJCXOOROI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD12923104
• PubChem SID: 162031202
• PubChem CID: 66545097

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3519173
• LogD (pH = 7.4): 2.3519175
• Log P: 2.3519175
• Molar Refractivity: 78.6664 cm^3
• Polarizability: 29.295883 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97 °C; 95-97°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 97%