3-amino-2H,4H,6H,7H-5λ6,1,2-[1λ6]thiopyrano[4,3-c]pyrazole-5,5-dione

• ChemBase ID: 274494
• Molecular Formular: C6H9N3O2S
• Molecular Mass: 187.21956
• Monoisotopic Mass: 187.04154754
• SMILES: c12c([nH]nc1CCS(=O)(=O)C2)N
• Canonical SMILES: Nc1[nH]nc2c1CS(=O)(=O)CC2
• InChI: InChI=1S/C6H9N3O2S/c7-6-4-3-12(10,11)2-1-5(4)8-9-6/h1-3H2,(H3,7,8,9)
• InChIKey: NAOVXIDRQXMTIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2H,4H,6H,7H-5λ^6,1,2-[1λ^6]thiopyrano[4,3-c]pyrazole-5,5-dione
• IUPAC Traditional name: 3-amino-2H,4H,6H,7H-5λ^6,1,2-[1λ^6]thiopyrano[4,3-c]pyrazole-5,5-dione
• Synonyms: 3-amino-2H,4H,6H,7H-5$l^{6},1,2-thiopyrano[4,3-c]pyrazole-5,5-dione

Database IDs

• MDL Number: MFCD18838840
• PubChem SID: 164330404
• PubChem CID: 54593197

CALCULATED PROPERTIES

• Acid pKa: 12.511278
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6393083
• LogD (pH = 7.4): -1.6378808
• Log P: -1.6378592
• Molar Refractivity: 45.3525 cm^3
• Polarizability: 17.344318 Å^3
• Polar Surface Area: 88.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.073

Product Information

• Purity: 95%