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155601-30-2 molecular structure
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2-(4,5-diamino-1H-pyrazol-1-yl)ethan-1-ol sulfate

ChemBase ID: 810677
Molecular Formular: C5H10N4O5S--
Molecular Mass: 238.2217
Monoisotopic Mass: 238.03719044
SMILES and InChIs

SMILES:
S(=O)(=O)([O-])[O-].n1(ncc(c1N)N)CCO
Canonical SMILES:
[O-]S(=O)(=O)[O-].OCCn1ncc(c1N)N
InChI:
InChI=1S/C5H10N4O.H2O4S/c6-4-3-8-9(1-2-10)5(4)7;1-5(2,3)4/h3,10H,1-2,6-7H2;(H2,1,2,3,4)/p-2
InChIKey:
IBCDZZHMNXXYAP-UHFFFAOYSA-L

Cite this record

CBID:810677 http://www.chembase.cn/molecule-810677.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4,5-diamino-1H-pyrazol-1-yl)ethan-1-ol sulfate
IUPAC Traditional name
2-(4,5-diaminopyrazol-1-yl)ethanol sulfate
Synonyms
4,5-DIAMINO-1-(2-HYDROXYETHYL)PYRAZOLE SULFATE
CAS Number
155601-30-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29434 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29434 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.397987  H Acceptors
H Donor LogD (pH = 5.5) -2.029085 
LogD (pH = 7.4) -1.8602042  Log P -1.857557 
Molar Refractivity 49.9078 cm3 Polarizability 13.6960335 Å3
Polar Surface Area 90.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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