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[ CAS No. 89-82-7 ] {[proInfo.proName]}

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Chemical Structure| 89-82-7
Chemical Structure| 89-82-7
Structure of 89-82-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 89-82-7 ]

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Product Details of [ 89-82-7 ]

CAS No. :89-82-7 MDL No. :MFCD00063000
Formula : C10H16O Boiling Point : -
Linear Structure Formula :C(CH3)2C6H7(CH3)O InChI Key :NZGWDASTMWDZIW-MRVPVSSYSA-N
M.W : 152.23 Pubchem ID :442495
Synonyms :
(+)-Pulegone;NSC 15334;D-Pulegone;(R)-(+)-Pulegone
Chemical Name :(R)-5-Methyl-2-(propan-2-ylidene)cyclohexanone

Calculated chemistry of [ 89-82-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.7
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.8
TPSA : 17.07 ?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) : -5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.32
Log Po/w (XLOGP3) : 3.08
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 2.2
Log Po/w (SILICOS-IT) : 2.76
Consensus Log Po/w : 2.61

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.287 mg/ml ; 0.00189 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.119 mg/ml ; 0.000784 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.38
Solubility : 0.635 mg/ml ; 0.00417 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.75

Safety of [ 89-82-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P273-P201-P264-P280-P308+P313 UN#:N/A
Hazard Statements:H302-H351-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 89-82-7 ]

* 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 [ 89-82-7 ]

[ 89-82-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 18711-15-4 ]
  • [ 107-97-1 ]
  • [ 89-82-7 ]
  • C20H24Cl2N2O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
72.6% With phosphotungstic acid; In ethanol; at 80℃; for 6h; Accurately weighed 4,6-dichloro isatin (0.56 g),Sarcosine (0.25 g)Was added to a 100 mL flask,Add about 50mL ethanol solvent,Dropwise pulegone (0.3 g).The reaction was carried out under conditions catalyzed by phosphotungstic acid (0.5 g), heated to 80 C with a heat jacket,Placed on a magnetic stirrer,Reflux reaction for 6 hours,The reaction solution was concentrated by rotary steam and then filtered,The obtained filter cake was recrystallized by adding 50 ml of a mixed solution of ethyl acetate and petroleum ether 1: 1,A pale yellow crystalline powder (0.57 g)The overall yield was 72.6%.
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