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[ CAS No. 72804-96-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 72804-96-7
Chemical Structure| 72804-96-7
Structure of 72804-96-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 72804-96-7 ]

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Product Details of [ 72804-96-7 ]

CAS No. :72804-96-7 MDL No. :MFCD12755701
Formula : C12H12NO2P Boiling Point : -
Linear Structure Formula :- InChI Key :SJECIYLGISUNRO-UHFFFAOYSA-N
M.W : 233.20 Pubchem ID :10955453
Synonyms :

Calculated chemistry of [ 72804-96-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.61
TPSA : 62.13 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 2.54
Log Po/w (SILICOS-IT) : 1.33
Consensus Log Po/w : 1.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.78
Solubility : 0.39 mg/ml ; 0.00167 mol/l
Class : Soluble
Log S (Ali) : -2.72
Solubility : 0.44 mg/ml ; 0.00189 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.32
Solubility : 0.0111 mg/ml ; 0.0000478 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.98

Safety of [ 72804-96-7 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:1325
Hazard Statements:H228-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 72804-96-7 ]

* 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 [ 72804-96-7 ]

[ 72804-96-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 13134-38-8 ]
  • [ 72804-96-7 ]
  • 1-amino-2-imino-3,6-dimethyl-2,3-dihydro-1-pyrazinium diphenylphosphinate [ No CAS ]
YieldReaction ConditionsOperation in experiment
66% In dichloromethane; at 20℃; for 20h; To the solution of thus obtained <strong>[13134-38-8]2-amino-3,6-dimethylpyrazine</strong> (4.0 g, 32.5 mmol) in drydichloromethane (150 mL), 6.89 g (29.5 mmol) of O-(diphenylphosphinyl)hydroxylaminewere added at room temperature. The whole was stirred at room temperature for 20 hours. The mixture was concentrated to the constant mass and after addition of isopropanol (50 mL)- toluene (10 mL) mixture concentrated again to remove traces of water. Dry residue was triturated with ethyl ether. Obtained solid was filtered-off and dried under reduced pressure.6.91 g of the title product as a brown solid were obtained (yield 66%). MS-ESI: (mlz) calculated for C6H10N4 [M+H]: 139.09, found 139.1 (pyrazinium cation); calculated for C12H11O2P [M-H]: 217.04, found 217.1 (diphenylphosphinate anion).
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