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

• ChemBase ID: 235525
• Molecular Formular: C11H19N5O2S
• Molecular Mass: 285.36586
• Monoisotopic Mass: 285.12594587
• SMILES: n1c(snc1N)N1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: Nc1nsc(n1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19N5O2S/c1-11(2,3)18-10(17)16-6-4-15(5-7-16)9-13-8(12)14-19-9/h4-7H2,1-3H3,(H2,12,14)
• InChIKey: FHFFNHUWJFTAGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196406
• PubChem SID: 164291435
• PubChem CID: 71755531

CALCULATED PROPERTIES

• Acid pKa: 14.634033
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7200116
• LogD (pH = 7.4): 1.7224323
• Log P: 1.7224633
• Molar Refractivity: 75.3785 cm^3
• Polarizability: 27.372078 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 1.646

Product Information

• Purity: 95%