tert-butyl 5-amino-1,2,3-thiadiazole-4-carboxylate

• ChemBase ID: 236319
• Molecular Formular: C7H11N3O2S
• Molecular Mass: 201.24614
• Monoisotopic Mass: 201.05719761
• SMILES: c1(c(snn1)N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(c1nnsc1N)OC(C)(C)C
• InChI: InChI=1S/C7H11N3O2S/c1-7(2,3)12-6(11)4-5(8)13-10-9-4/h8H2,1-3H3
• InChIKey: XFGPBFBRSAXUTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-amino-1,2,3-thiadiazole-4-carboxylate
• IUPAC Traditional name: tert-butyl 5-amino-1,2,3-thiadiazole-4-carboxylate
• Synonyms: tert-butyl 5-amino-1,2,3-thiadiazole-4-carboxylate

Database IDs

• MDL Number: MFCD22196566
• PubChem SID: 164292229
• PubChem CID: 71755689

CALCULATED PROPERTIES

• Acid pKa: 13.523178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.792327
• LogD (pH = 7.4): 1.7923399
• Log P: 1.7923404
• Molar Refractivity: 49.6752 cm^3
• Polarizability: 18.493109 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.712

Product Information

• Purity: 95%