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[ CAS No. 5351-17-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5351-17-7
Chemical Structure| 5351-17-7
Structure of 5351-17-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5351-17-7 ]

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Product Details of [ 5351-17-7 ]

CAS No. :5351-17-7 MDL No. :
Formula : C7H9N3O Boiling Point : -
Linear Structure Formula :- InChI Key :WPBZMCGPFHZRHJ-UHFFFAOYSA-N
M.W : 151.17 Pubchem ID :21450
Synonyms :
p-Aminobenzohydrazide;p-Aminobenzoic acid hydrazide;4-POBN;Myeloperoxidase Inhibitor 1;NSC 640;Myeloperoxidase Inhibitor I;4-ABAH;4-aminobenzoic acid hydrazide;4-Aminobenzhydrazide

Calculated chemistry of [ 5351-17-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 3.0
Molar Refractivity : 41.74
TPSA : 81.14 ?2

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) : -7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.76
Log Po/w (XLOGP3) : -0.75
Log Po/w (WLOGP) : -0.12
Log Po/w (MLOGP) : 0.54
Log Po/w (SILICOS-IT) : -0.52
Consensus Log Po/w : -0.02

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.58
Solubility : 40.1 mg/ml ; 0.265 mol/l
Class : Very soluble
Log S (Ali) : -0.48
Solubility : 50.4 mg/ml ; 0.334 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.66
Solubility : 3.29 mg/ml ; 0.0218 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 5351-17-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5351-17-7 ]

* 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 [ 5351-17-7 ]

[ 5351-17-7 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 92-55-7 ]
  • [ 5351-17-7 ]
  • [ 736-51-6 ]
  • 2
  • [ 582-80-9 ]
  • [ 5351-17-7 ]
  • [ 1264702-22-8 ]
  • 3
  • [ 5351-17-7 ]
  • [ 175205-39-7 ]
  • 2-(4-aminobenzoyl)-N-(2-methyl-5-fluorophenyl)hydrazine-1-carbothioamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
35% In butan-1-ol;Reflux; General procedure: 4-Aminobenzohydrazide (2) was added to 1.1 equimolar amount of corresponding phenyl isothiocyanate (3a-3f) or phenyl iso- cyanate (4a-4f) solutions in 10 mL n-butanol (3a-3f) or chloro- form (4a-4f). The mixture was stirred at reflux conditions and then cooled to room temperature after the reaction was completed. Following the evaporation of the solvent under atmospheric pres- sure, the resulting precipitate was filtered offand washed with n- butanol (3a-3f) or chloroform (4a-4f). The solid residue was puri- fied by crystallization from ethanol to afford the target compounds (3a-3f, 4a-4f).
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