5-{[(tert-butoxy)carbonyl]amino}-1,2,3-thiadiazole-4-carboxylic acid

• ChemBase ID: 236674
• Molecular Formular: C8H11N3O4S
• Molecular Mass: 245.25564
• Monoisotopic Mass: 245.04702685
• SMILES: c1(c(nns1)C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1snnc1C(=O)O
• InChI: InChI=1S/C8H11N3O4S/c1-8(2,3)15-7(14)9-5-4(6(12)13)10-11-16-5/h1-3H3,(H,9,14)(H,12,13)
• InChIKey: WYKTXOLUZGWCFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(tert-butoxy)carbonyl]amino}-1,2,3-thiadiazole-4-carboxylic acid
• IUPAC Traditional name: 5-[(tert-butoxycarbonyl)amino]-1,2,3-thiadiazole-4-carboxylic acid
• Synonyms: 5-{[(tert-butoxy)carbonyl]amino}-1,2,3-thiadiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD22369834
• PubChem SID: 164292584
• PubChem CID: 70116272

CALCULATED PROPERTIES

• Acid pKa: 2.913933
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8582266
• LogD (pH = 7.4): -1.8017418
• Log P: 1.6823738
• Molar Refractivity: 56.6923 cm^3
• Polarizability: 21.018745 Å^3
• Polar Surface Area: 101.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.087

Product Information

• Purity: 95%