Home Cart 0 Sign in  
X

[ CAS No. 302-79-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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+
3d Animation Molecule Structure of 302-79-4
Chemical Structure| 302-79-4
Chemical Structure| 302-79-4
Structure of 302-79-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 302-79-4 ]

Related Doc. of [ 302-79-4 ]

Alternatived Products of [ 302-79-4 ]

Product Details of [ 302-79-4 ]

CAS No. :302-79-4 MDL No. :MFCD00001551
Formula : C20H28O2 Boiling Point : -
Linear Structure Formula :C6H6(CH3)3CHCHC(CH3)CHCHCHC(CH3)CHCOOH InChI Key :-
M.W : 300.44 Pubchem ID :-
Synonyms :
Vitamin A acid;all-trans-Retinoic acid;ATRA;Vitinoin;StievaA Forte;StievaA;RetisolA;Eudyna;EpiAberel;Dermairol;RetinA MICRO;RetinA;Renova;Avita;Aknoten;Vitamin A Acid. US brand names: Aberel;tretinoinum;trans vitamin A acid;trans retinoic acid;TRA;betaretinoic acid;alltrans vitamin A acid;RA;NSC 122758;NSC 122578;Tretinoin
Chemical Name :(2E,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 [ 302-79-4 ]      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 Ų

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 [ 302-79-4 ]

Signal Word:Danger Class:9
Precautionary Statements:P201-P202-P264-P270-P273-P280-P301+P312+P330-P302+P352-P308+P313-P332+P313-P391-P405-P501 UN#:3077
Hazard Statements:H302-H315-H360-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 302-79-4 ]

* 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.

  • Upstream synthesis route of [ 302-79-4 ]
  • Downstream synthetic route of [ 302-79-4 ]

[ 302-79-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 302-79-4 ]
  • [ 123-30-8 ]
  • [ 65646-68-6 ]
Reference: [1] Synthetic Communications, 1998, vol. 28, # 16, p. 2945 - 2958
[2] Chemical and Pharmaceutical Bulletin, 2004, vol. 52, # 5, p. 501 - 506
[3] Journal of Medicinal Chemistry, 2011, vol. 54, # 13, p. 4378 - 4387
  • 2
  • [ 302-79-4 ]
  • [ 65646-68-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 3, p. 836 - 840
[2] Chemical and Pharmaceutical Bulletin, 2004, vol. 52, # 5, p. 501 - 506
[3] Journal of Pharmaceutical Sciences, 1984, vol. 73, # 6, p. 745 - 751
Recommend Products
Same Skeleton Products
Historical Records

Similar Product of
[ 302-79-4 ]

Chemical Structure| 13497-05-7

A1356859[ 13497-05-7 ]

Sodium (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate

Reason: Free-salt