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[ CAS No. 1246888-90-3 ] {[proInfo.proName]}

3-(tert-Butyl)-4-(2,6-dimethoxyphenyl)-2,3-dihydrobenzo[d][1,3]oxaphosphole/ Sold under license from Zejun for research purposes ,{[proInfo.pro_purity]}
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Chemical Structure| 1246888-90-3
Chemical Structure| 1246888-90-3
Structure of 1246888-90-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1246888-90-3 ]

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Product Details of [ 1246888-90-3 ]

CAS No. :1246888-90-3 MDL No. :MFCD30748198
Formula : C19H23O3P Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 330.36 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1246888-90-3 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.37
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 97.17
TPSA : 41.28 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.57
Log Po/w (XLOGP3) : 3.89
Log Po/w (WLOGP) : 4.63
Log Po/w (MLOGP) : 3.16
Log Po/w (SILICOS-IT) : 5.59
Consensus Log Po/w : 4.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.46
Solubility : 0.0114 mg/ml ; 0.0000346 mol/l
Class : Moderately soluble
Log S (Ali) : -4.45
Solubility : 0.0116 mg/ml ; 0.0000351 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.48
Solubility : 0.00011 mg/ml ; 0.000000334 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.72

Safety of [ 1246888-90-3 ]

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

Application In Synthesis of [ 1246888-90-3 ]

* 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 [ 1246888-90-3 ]
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