Home Cart 0 Sign in  

[ CAS No. 119290-61-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 119290-61-8
Chemical Structure| 119290-61-8
Structure of 119290-61-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 119290-61-8 ]

Related Doc. of [ 119290-61-8 ]

Alternatived Products of [ 119290-61-8 ]

Product Details of [ 119290-61-8 ]

CAS No. :119290-61-8 MDL No. :MFCD00035105
Formula : C23H25NO5S Boiling Point : -
Linear Structure Formula :- InChI Key :ZLZGBBIPWXUQST-UHFFFAOYSA-N
M.W : 427.51 Pubchem ID :351972
Synonyms :

Calculated chemistry of [ 119290-61-8 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.17
Num. rotatable bonds : 7
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 115.58
TPSA : 115.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.73
Log Po/w (XLOGP3) : 1.45
Log Po/w (WLOGP) : 4.47
Log Po/w (MLOGP) : 3.4
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 3.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.39
Solubility : 0.176 mg/ml ; 0.000411 mol/l
Class : Soluble
Log S (Ali) : -3.47
Solubility : 0.144 mg/ml ; 0.000337 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.11
Solubility : 0.00334 mg/ml ; 0.00000782 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.48

Safety of [ 119290-61-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 119290-61-8 ]

* 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 [ 119290-61-8 ]

[ 119290-61-8 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 119290-61-8 ]
  • [ 2524-64-3 ]
  • [ 14390-34-2 ]
YieldReaction ConditionsOperation in experiment
(i) Et3N, MeCN, DMF, (ii) /BRN= 654130/; Multistep reaction;
  • 2
  • [ 917-61-3 ]
  • [ 119290-61-8 ]
  • 3-phenyl-2-ureido-propionic acid benzyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
70.4% In tetrahydrofuran for 4h; Heating;
  • 3
  • [ 2687-43-6 ]
  • [ 119290-61-8 ]
  • [ 530-62-1 ]
  • C24H24N2O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
84% Stage #1: O-benzylhydoxylamine hydrochloride; 1,1'-carbonyldiimidazole With triethylamine In dichloromethane at 20℃; for 1h; Stage #2: (±)‐phenylalanine benzyl ester p-toluenesulfonic acid In dichloromethane at 20℃; for 4h;
  • 4
  • [ 41513-78-4 ]
  • [ 119290-61-8 ]
  • 2-[2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-benzoylamino]-3-phenyl-propionic acid benzyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
89% With benzotriazol-1-ol; triethylamine; dicyclohexyl-carbodiimide In N,N-dimethyl-formamide
  • 5
  • [ 119290-61-8 ]
  • 5-chloro-2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-benzoic acid [ No CAS ]
  • 2-[5-chloro-2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-benzoylamino]-3-phenyl-propionic acid benzyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
81% With benzotriazol-1-ol; triethylamine; dicyclohexyl-carbodiimide In N,N-dimethyl-formamide
  • 6
  • [ 108-31-6 ]
  • [ 119290-61-8 ]
  • (Z)-3-(1-Benzyloxycarbonyl-2-phenyl-ethylcarbamoyl)-acrylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine In toluene at 60℃; for 6h;
  • 7
  • [ 119290-61-8 ]
  • benzyl N,N-maleoyl-D,L-phenylalaninate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: Et3N / toluene / 6 h / 60 °C 2: 6.2 g / ZnBr; hexamethyldisilazane / toluene / 6 h / 80 °C
  • 8
  • [ 119290-61-8 ]
  • [ 173243-89-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 70.4 percent / tetrahydrofuran / 4 h / Heating 2: 96 percent / H2 / Pd/C / methanol / 2 h
  • 9
  • [ 150-30-1 ]
  • [ 104-15-4 ]
  • [ 100-51-6 ]
  • [ 119290-61-8 ]
YieldReaction ConditionsOperation in experiment
In cyclohexane; water for 4h; Dean-Stark; Reflux; General procedure for the preparation of 1a-9a General procedure: The esterifications were carried out on L amino acids withthe exception of phenylglycine, the D enantiomer of whichwas used. A mixture of amino acid (0.05 mol), p-toluenesulfonicacid (0.06 mol), benzyl alcohol (0.25 mol) andcyclohexane (30 mL) was refluxed for 4 h using a Dean-Stark apparatus to separate water that was azeotroped outas it formed. The reaction mixture was cooled to roomtemperature and ethyl acetate (80 mL) was added. Afterstirring for 1 h, the precipitate was collected by filtrationand dried to give the corresponding benzyl ester p-toluenesulfonateas a white solid. According to this procedure,the amino acids 1-6 were converted into the correspondingbenzyl ester p-toluenesulfonates 1a-6a. The benzylationof 7 was accomplished in the same manner but in thepresence of more p-toluenesulfonic acid (0.11 mol) to givethe di-p-toluenesulfonate 7a as a white solid. The p-toluenesulfonate8a separated at the end of the reaction as anoil; instead of adding ethyl acetate, the supernatant wasremoved, the oily phase was washed with cyclohexane andthen poured into dichloromethane/aqueous Na2CO3. Afterremoving the water layer and evaporating dichloromethane,the residue was treated with hydrochloric methanol to give the corresponding hydrochloride as a white solid. Thebenzylation of 9 was prolonged over night and, at the endof the reaction, 9a separated as an oil, which was pouredinto dichloromethane/water. After removing the organiclayer, the water phase was made alkaline with NaHCO3 andextracted with ethyl acetate. The organic extract was concentratedto a small volume and a slight excess of p-toluenesulfonicacid was added to precipitate 9a as a white crystallinesolid.
  • 10
  • [ 1256355-30-2 ]
  • [ 18531-99-2 ]
  • [ 119290-61-8 ]
  • C43H31BFNO4 [ No CAS ]
  • C43H31BFNO4 [ No CAS ]
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 119290-61-8 ]

Amino Acid Derivatives

Chemical Structure| 53587-11-4

[ 53587-11-4 ]

L-Tyrosine benzyl ester p-toluenesulfonate salt

Similarity: 0.94

Chemical Structure| 97984-63-9

[ 97984-63-9 ]

(R)-Benzyl 2-amino-3-(4-hydroxyphenyl)propanoate 4-methylbenzenesulfonate

Similarity: 0.94

Chemical Structure| 2791-84-6

[ 2791-84-6 ]

H-Glu(OBzl)-OBzl.TosOH

Similarity: 0.92

Chemical Structure| 53587-11-4

[ 53587-11-4 ]

L-Tyrosine benzyl ester p-toluenesulfonate salt

Similarity: 0.94

Chemical Structure| 97984-63-9

[ 97984-63-9 ]

(R)-Benzyl 2-amino-3-(4-hydroxyphenyl)propanoate 4-methylbenzenesulfonate

Similarity: 0.94