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[ CAS No. 35202-55-2 ] {[proInfo.proName]}

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Chemical Structure| 35202-55-2
Chemical Structure| 35202-55-2
Structure of 35202-55-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 35202-55-2 ]

CAS No. :35202-55-2 MDL No. :MFCD28038688
Formula : C11H16ClNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :UWGJJMDXKWGAED-UHFFFAOYSA-N
M.W : 229.70 Pubchem ID :20058493
Synonyms :

Calculated chemistry of [ 35202-55-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.72
TPSA : 44.48 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.8
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 1.4
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 1.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.87
Solubility : 3.13 mg/ml ; 0.0136 mol/l
Class : Very soluble
Log S (Ali) : -1.32
Solubility : 11.1 mg/ml ; 0.0484 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.02
Solubility : 0.218 mg/ml ; 0.000951 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.45

Safety of [ 35202-55-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 35202-55-2 ]

* 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 [ 35202-55-2 ]

[ 35202-55-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 35202-54-1 ]
  • [ 35202-55-2 ]
YieldReaction ConditionsOperation in experiment
90% Based on EP 0 534 859 Step 1: 3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-amine hydrochloride [0053] 312 mL of a molar solution of borane complexed with THF are added dropwise, and whilst stirring at ambient temperature, to a solution of 25 g of <strong>[35202-54-1]3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile</strong> in 250 mL of THF and left in contact for 12 hours; 200 mL of ethanol are then added and stirring is carried out for 1 hour. 100 mL of 3.3N ethereal HCl are added dropwise. 27.7 g of the expected product are obtained. [0054] Yield=90percent [0055] m.p.=205° C.
90% Step 1: 3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-amine hydrochloride 312 mL of a molar solution of borane complexed with THF are added dropwise, and whilst stiffing at ambient temperature, to a solution of 25 g of <strong>[35202-54-1]3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile</strong> in 250 mL of THF and left in contact for 12 hours; 200 mL of ethanol are then added and stirring is carried out for 1 hour. 100 mL of 3.3N ethereal HCl are added dropwise. 27.7 g of the expected product are obtained. Yield=90percent m.p.=205° C.
90% 312 mL of a molar solution of borane complexed with THF are added dropwise, and whilst stiffing at ambient temperature, to a solution of 25 g of <strong>[35202-54-1]3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile</strong> in 250 mL of THF and left in contact for 12 hours; 200 mL of ethanol are then added and stirring is carried out for 1 hour. 100 mL of 3.3N ethereal HC1 are added dropwise. 27.7 g of the expected product are obtained. [0042] Yield=90percent [0043] m.p.=205° C.
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