天堂网亚洲,天天操天天搞,91视频高清,菠萝蜜视频在线观看入口,美女视频性感美女视频,95丝袜美女视频国产,超高清美女视频图片

Home Cart 0 Sign in  

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

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 302-79-4
Chemical Structure| 302-79-4
Structure of 302-79-4 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 302-79-4 ]

Related Doc. of [ 302-79-4 ]

Alternatived Products of [ 302-79-4 ]
Product Citations

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 ?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 [ 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:Ⅲ
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.

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

[ 302-79-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 79-81-2 ]
  • [ 302-79-4 ]
  • 2
  • [ 2298-36-4 ]
  • [ 302-79-4 ]
  • [ 1013025-63-2 ]
  • 3
  • [ 6265-73-2 ]
  • [ 302-79-4 ]
  • 2-(nicotinamido)ethyl retinoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
1 g With dmap; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine; In ethyl acetate; at 25℃; for 15h; EXAMPLE 1 Synthesis of 2-(nicotinamido)-ethyl retinoate (la). In a reaction flask 0.6 g hydroxyethylnicotinamide (3.6 mmol), 5 ml ethyl acetate, 1.08 g retinoic acid (3.6 mmol), 0.8 g triethylamine (7.92 mmol), catalytic Nu,Nu-dimethylaminopyridine were charged and under stirring, at about 25C, 2.52 g of a 50% solution of 4,6-tri-n-propyl-2,4,6-trioxo- 1,3,5,2,4,6-trioxa-triphosphorinane in ethyl acetate (3.96 mmol) was added. The reaction mixture was kept under these conditions for fifteen hours and when the reaction was complete 5 ml of water were added. The organic phase was washed with sodium hydroxide IN (1 x 5 ml) and hydrochloric acid IN (1 x 5 ml). The organic phase was brought to residue by distillation under vacuum, and purified by column chromatography (eluent: methylene chloride: methanol 97.5:2.5), to give 1 g of 2-(nicotinamido)-ethyl retinoate as a solid.1H-NMR (CDC13, 300 MHz): delta 8.99 (d, 1H), 8.68 (dd, 1H), 8.11 (dt, 1H), 7.35 (dd, 1H), 7.10 (m, 1H), 7.00 (dd, 1H), 6.25 (m, 2H), 6.16 (m, 2H), 5.75 (s, 1H), 4.33 (t, 2H), 3.75 (m, 2H), 2.32 (s, 3H), 1.99 (m, 4H), 1.68 (s, 3H), 1.50 (m, 3H), 1.43 (m, 2H), 0.98 (s, 6H).
  • 4
  • [ 623-57-4 ]
  • [ 302-79-4 ]
  • C45H65NO4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
All-trans retinoic acid (2 g) and CDI (2.0 g) were dissolved in 20 mL of dichloromethane, stirred at 25 ° C for 2 h, and filtered. To the filtrate was added 3,3-dimethylamino-1,2-propanediol (1.2 g), DBU (1 g) and heated to reflux for 24 h. The reaction solution was washed three times with dilute hydrochloric acid, dried over Na2S04, and the dry solvent was evaporated to give the product 1 bis-all-trans-retinoic acid-3,3-dimethylamino-1,2-propanediol ester. The reaction was carried out by TLC (developing solvent: methanol: dichloromethane / 1: 1, UV detection (lambda = 254 nm)); mass spectrometry was used to determine the product structure.
Recommend Products
Same Skeleton Products

Technical Information

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

; ;