1H-pyrazole-1-carboximidamide hydrochloride

• ChemBase ID: 67776
• Molecular Formular: C4H7ClN4
• Molecular Mass: 146.57818
• Monoisotopic Mass: 146.03592392
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• 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

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.023038
• LogD (pH = 7.4): -2.9274862
• Log P: -0.60894513
• Molar Refractivity: 50.9014 cm^3
• Polarizability: 10.861246 Å^3
• Polar Surface Area: 67.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-166°C; 166-170 °C; 167 - 170°C; 167-170 °C(lit.); 167-170°C
• Hydrophobicity(logP): -0.429

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-48/22-41-43-52/53; 36/37/38
• Safety Statements: 22-26-36/37/39-61; 26
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H317-H318-H373-H412; H318-H373-H302-H317-H412
• GHS Precautionary statements: P260-P261-P305+P351+P338-P302+P352-P321-P501A; P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (AT); 95%; 95+%; 97%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C4H6N4 · HCl

DETAILS

Sigma Aldrich - 402516

Packaging
10, 50 g in poly bottle

Sigma Aldrich - 82630

Other Notes
Efficient guanylating agent for primary and secondary amines1,2

Toronto Research Chemicals - P842500

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

• 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)