Home Cart 0 Sign in  
X

[ CAS No. 58046-50-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 58046-50-7
Chemical Structure| 58046-50-7
Chemical Structure| 58046-50-7
Structure of 58046-50-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 58046-50-7 ]

Related Doc. of [ 58046-50-7 ]

Alternatived Products of [ 58046-50-7 ]

Product Details of [ 58046-50-7 ]

CAS No. :58046-50-7 MDL No. :MFCD06496475
Formula : C6H9N3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :MNYCPVYUUASZQS-UHFFFAOYSA-N
M.W : 171.15 Pubchem ID :320053
Synonyms :

Calculated chemistry of [ 58046-50-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 40.82
TPSA : 101.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.44
Log Po/w (XLOGP3) : -0.79
Log Po/w (WLOGP) : -0.84
Log Po/w (MLOGP) : -0.99
Log Po/w (SILICOS-IT) : -1.24
Consensus Log Po/w : -0.68

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.51
Solubility : 52.4 mg/ml ; 0.306 mol/l
Class : Very soluble
Log S (Ali) : -0.86
Solubility : 23.6 mg/ml ; 0.138 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.35
Solubility : 380.0 mg/ml ; 2.22 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 58046-50-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 58046-50-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 58046-50-7 ]

[ 58046-50-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 109-84-2 ]
  • [ 1187-27-5 ]
  • [ 58046-50-7 ]
YieldReaction ConditionsOperation in experiment
72.14% Stage #1: 2-hydroxyethylhydrazine; 2-cyano-3-dimethylamino acrylate In methanol at 60℃; Stage #2: With sodium hydroxide at 60℃; 3.2; 7.2 Synthesis of N-hydroxyethyl-5-amino-1H-pyrazole-4-carboxylic acid 15.4g (0.1mol) of methyl 2-cyano-3-(dimethylamino)acrylate, 32g of methanol, 15.2g (0.2mol) of β-hydroxyethylhydrazine, add to a three-necked flask, heat to 60, TLC Follow the reaction, after the reaction is complete, remove the solvent, add 30% NaOH 26.7g (0.2mol), heat up to 60°C for hydrolysis, TLC follow the reaction, after the reaction is completed, cool down, add concentrated hydrochloric acid and adjust to pH below 5 and filter to obtain N-hydroxyethyl-5-amino-1H-pyrazole-4-carboxylic acid 12.3g (0.072mol), the yield is 72.14%.
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 58046-50-7 ]

Alcohols

Chemical Structure| 73616-27-0

[ 73616-27-0 ]

5-Amino-1-(2-hydroxyethyl)pyrazole

Similarity: 0.73

Chemical Structure| 359867-35-9

[ 359867-35-9 ]

5-Amino-1-(tert-butyl)-1H-pyrazol-3-ol

Similarity: 0.66

Chemical Structure| 103755-56-2

[ 103755-56-2 ]

5-Amino-1-phenyl-1H-pyrazol-3-ol

Similarity: 0.62

Chemical Structure| 70817-26-4

[ 70817-26-4 ]

(1-Phenyl-1H-pyrazol-4-yl)methanol

Similarity: 0.59

Chemical Structure| 6314-23-4

[ 6314-23-4 ]

2-(1-Pyrazolyl)ethanol

Similarity: 0.59

Amines

Chemical Structure| 4058-91-7

[ 4058-91-7 ]

5-Amino-1-methyl-1H-pyrazole-4-carboxylic acid

Similarity: 0.86

Chemical Structure| 112779-14-3

[ 112779-14-3 ]

Ethyl 5-amino-1-(tert-butyl)-1H-pyrazole-4-carboxylate

Similarity: 0.84

Chemical Structure| 110860-60-1

[ 110860-60-1 ]

Methyl 5-amino-1-methyl-1H-pyrazole-4-carboxylate

Similarity: 0.81

Chemical Structure| 31037-02-2

[ 31037-02-2 ]

Ethyl 5-amino-1-methyl-1H-pyrazole-4-carboxylate

Similarity: 0.80

Chemical Structure| 16078-71-0

[ 16078-71-0 ]

Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate

Similarity: 0.78

Carboxylic Acids

Chemical Structure| 4058-91-7

[ 4058-91-7 ]

5-Amino-1-methyl-1H-pyrazole-4-carboxylic acid

Similarity: 0.86

Chemical Structure| 400858-54-0

[ 400858-54-0 ]

1-Ethylpyrazole-4-carboxylic Acid

Similarity: 0.81

Chemical Structure| 950858-65-8

[ 950858-65-8 ]

1-tert-Butyl-1H-pyrazole-4-carboxylic acid

Similarity: 0.76

Chemical Structure| 25940-35-6

[ 25940-35-6 ]

Pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Similarity: 0.73

Chemical Structure| 5952-92-1

[ 5952-92-1 ]

1-Methyl-1H-pyrazole-4-carboxylic acid

Similarity: 0.73

Related Parent Nucleus of
[ 58046-50-7 ]

Pyrazoles

Chemical Structure| 4058-91-7

[ 4058-91-7 ]

5-Amino-1-methyl-1H-pyrazole-4-carboxylic acid

Similarity: 0.86

Chemical Structure| 112779-14-3

[ 112779-14-3 ]

Ethyl 5-amino-1-(tert-butyl)-1H-pyrazole-4-carboxylate

Similarity: 0.84

Chemical Structure| 400858-54-0

[ 400858-54-0 ]

1-Ethylpyrazole-4-carboxylic Acid

Similarity: 0.81

Chemical Structure| 110860-60-1

[ 110860-60-1 ]

Methyl 5-amino-1-methyl-1H-pyrazole-4-carboxylate

Similarity: 0.81

Chemical Structure| 31037-02-2

[ 31037-02-2 ]

Ethyl 5-amino-1-methyl-1H-pyrazole-4-carboxylate

Similarity: 0.80