3,4-diamino-1H-pyrazol-5-ol; sulfuric acid

• ChemBase ID: 108064
• Molecular Formular: C3H8N4O5S
• Molecular Mass: 212.18442
• Monoisotopic Mass: 212.02154038
• SMILES: OS(=O)(=O)O.Nc1n[nH]c(O)c1N
• Canonical SMILES: OS(=O)(=O)O.Nc1n[nH]c(c1N)O
• InChI: InChI=1S/C3H6N4O.H2O4S/c4-1-2(5)6-7-3(1)8;1-5(2,3)4/h4H2,(H4,5,6,7,8);(H2,1,2,3,4)
• InChIKey: PQWHYMIYFPATGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diamino-1H-pyrazol-5-ol; sulfuric acid
• IUPAC Traditional name: 4,5-diamino-2H-pyrazol-3-ol; sulfuric acid
• Synonyms: 3,4-Diamino-5-pyrazolol sulfate; 3,4-Diamino-5-hydroxypyrazole sulfate salt; 3,4-DIAMINO-5-HYDROXYPYRAZOLE SULFATE; 3,4-二氨基-5-羟基吡唑硫酸盐; 3,4-二氨基-5-羟基吡唑 硫酸盐

Database IDs

• CAS Number: 52057-97-3
• MDL Number: MFCD00012706
• PubChem SID: 162095122
• PubChem CID: 259750

CALCULATED PROPERTIES

• Acid pKa: 7.8979564
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.0067438
• LogD (pH = 7.4): -1.1181216
• Log P: -1.0002389
• Molar Refractivity: 30.6939 cm^3
• Polarizability: 10.122511 Å^3
• Polar Surface Area: 100.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C3H6N4O · H2SO4

DETAILS

MP Biomedicals - 05205939

MP Biomedicals Rare Chemical collection