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3,4-diamino-1H-pyrazol-5-ol; sulfuric acid
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ChemBase ID:
108064
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Molecular Formular:
C3H8N4O5S
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Molecular Mass:
212.18442
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Monoisotopic Mass:
212.02154038
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SMILES and InChIs
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
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Cite this record
CBID:108064 http://www.chembase.cn/molecule-108064.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3,4-diamino-1H-pyrazol-5-ol; sulfuric acid
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IUPAC Traditional name
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4,5-diamino-2H-pyrazol-3-ol; sulfuric acid
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Synonyms
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3,4-Diamino-5-pyrazolol sulfate
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3,4-Diamino-5-hydroxypyrazole sulfate salt
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3,4-DIAMINO-5-HYDROXYPYRAZOLE SULFATE
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3,4-二氨基-5-羟基吡唑硫酸盐
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3,4-二氨基-5-羟基吡唑 硫酸盐
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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7.8979564
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H Acceptors
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4
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H Donor
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4
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LogD (pH = 5.5)
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-1.0067438
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LogD (pH = 7.4)
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-1.1181216
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Log P
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-1.0002389
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Molar Refractivity
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30.6939 cm3
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Polarizability
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10.122511 Å3
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Polar Surface Area
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100.95 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
MSDS Link
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German water hazard class
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3
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Show
data source
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Certificate of Analysis
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Empirical Formula (Hill Notation)
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C3H6N4O · H2SO4
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Show
data source
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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent