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[ CAS No. 4759-48-2 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 4759-48-2
Chemical Structure| 4759-48-2
Structure of 4759-48-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4759-48-2 ]

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Product Citations

Product Details of [ 4759-48-2 ]

CAS No. :4759-48-2 MDL No. :MFCD00079542
Formula : C20H28O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SHGAZHPCJJPHSC-XFYACQKRSA-N
M.W : 300.44 Pubchem ID :5282379
Synonyms :
13-cis-Retinoic acid;AGN 190013;Zenatane;Myorisan;Accutane;13-cis-Vitamin A Acid;13(Z)-Retinoic Acid
Chemical Name :(2Z,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid

Calculated chemistry of [ 4759-48-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.45
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 95.28
TPSA : 37.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.68
Log Po/w (XLOGP3) : 6.3
Log Po/w (WLOGP) : 5.6
Log Po/w (MLOGP) : 4.28
Log Po/w (SILICOS-IT) : 5.21
Consensus Log Po/w : 5.01

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -5.34
Solubility : 0.00137 mg/ml ; 0.00000455 mol/l
Class : Moderately soluble
Log S (Ali) : -6.87
Solubility : 0.0000403 mg/ml ; 0.000000134 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -3.17
Solubility : 0.205 mg/ml ; 0.000684 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.1

Safety of [ 4759-48-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P201-P302+P352-P305+P351+P338-P308+P313 UN#:2811
Hazard Statements:H315-H319-H335-H360 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 4759-48-2 ]

* 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 [ 4759-48-2 ]

[ 4759-48-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 472-86-6 ]
  • [ 4759-48-2 ]
  • [ 71423-68-2 ]
  • 2
  • [ 472-86-6 ]
  • [ 4759-48-2 ]
  • 3
  • [ 79-81-2 ]
  • [ 4759-48-2 ]
  • 4
  • [ 854601-60-8 ]
  • [ 4759-48-2 ]
  • [ 854601-61-9 ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-ol; dicyclohexyl-carbodiimide; In benzene; at 20℃; 0.349 grams of CH3(OCH2CH2)11-NH2 (0.6789 mmoles), 0.044 grams of 1-hydroxybenzyltriazole (0.3328 mmoles), and 0.204 grams of 13-cis-retinoic acid (0.6789 mmoles) was dissolved in 10 mL of benzene. To this solution was added 0.192 g 1,3-dicyclohexylcarbodiimide (0.9318 mmoles) and the reaction mixture was stirred overnight at room temperature. The reaction mixture was filtered and the solvent distilled off using rotary evaporation. The product was dried under vacuum and dissolved in 20 mL dichloromethane. The solution was washed twice with 15 mL of deionized water and the organic phase dried over Na2SO4. The solution was filtered and the solvent was distilled off by rotary evaporation. To the recovered product was added 2 drops of dichloromethane containing 50 ppm butylated hydroxytoluene, and the product was dried under vacuum. Yield 0.541 g. 1H NMR (DMSO): δ 1.01 (s, 2 CH3), 1.68 (s, CH3), 3.5 (br m, PEG), 6.20 (m, 3H).
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