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4023-02-3 molecular structure
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1H-pyrazole-1-carboximidamide hydrochloride

ChemBase ID: 67776
Molecular Formular: C4H7ClN4
Molecular Mass: 146.57818
Monoisotopic Mass: 146.03592392
SMILES and InChIs

SMILES:
n1(nccc1)C(=N)N.Cl
Canonical SMILES:
NC(=N)n1cccn1.Cl
InChI:
InChI=1S/C4H6N4.ClH/c5-4(6)8-3-1-2-7-8;/h1-3H,(H3,5,6);1H
InChIKey:
RBZRMBCLZMEYEH-UHFFFAOYSA-N

Cite this record

CBID:67776 http://www.chembase.cn/molecule-67776.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-pyrazole-1-carboximidamide hydrochloride
IUPAC Traditional name
pyrazole-1-carboximidamide hydrochloride
Synonyms
1H-Pyrazole-1-carboximidamide hydrochloride
1-Amidinopyrazole hydrochloride
Praxadine
1H-Pyrazole-1-carboxamidine hydrochloride
1H-Pyrazole-1-carboximidamide Monohydrochloride
1H-Pyrazole-1-carboxamidine Hydrochloride
1H-吡唑-1-甲脒盐酸盐
吡唑-1-氨基亚胺 盐酸盐
1H-吡唑-1-甲脒 盐酸盐
CAS Number
4023-02-3
EC Number
429-520-1
MDL Number
MFCD00210087
Beilstein Number
5448758
PubChem SID
162033511
24865095
24888017
PubChem CID
2734672

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.023038  LogD (pH = 7.4) -2.9274862 
Log P -0.60894513  Molar Refractivity 50.9014 cm3
Polarizability 10.861246 Å3 Polar Surface Area 67.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
165-166°C expand Show data source
166-170 °C expand Show data source
167 - 170°C expand Show data source
167-170 °C(lit.) expand Show data source
167-170°C expand Show data source
Hydrophobicity(logP)
-0.429 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-48/22-41-43-52/53 expand Show data source
36/37/38 expand Show data source
Safety Statements
22-26-36/37/39-61 expand Show data source
26 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H317-H318-H373-H412 expand Show data source
H318-H373-H302-H317-H412 expand Show data source
GHS Precautionary statements
P260-P261-P305+P351+P338-P302+P352-P321-P501A expand Show data source
P273-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (AT) expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C4H6N4 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 402516 external link
Packaging
10, 50 g in poly bottle
Sigma Aldrich - 82630 external link
Other Notes
Efficient guanylating agent for primary and secondary amines1,2
Toronto Research Chemicals - P842500 external link
A stable and versatile reagent for the efficient and chemically specific guanylation of sterically unhindered primary and secondary aliphatic amines under mild conditions. Useful reagent in peptide synthesis.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Baslow, M., et al.: J. Inherit. Metab. Dis., 23, 684 (2000)
  • • Lee, Y., et al.: Bioorg. Med. Chem. Lett., 10, 2771 (2000)
  • • Baslow, M., et al.: Neurochem. Res., 27, 403 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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