[ CAS No. 25830-77-7 ] {[proInfo.proName]}

Name: 25830-77-7|(S)-2-(2,6-Dioxotetrahydro-2H-pyran-3-yl)isoindoline-1,3-dione|95%
Brand: Ambeed
SKU: A629646
Price: 10.0 USD
Availability: InStock
Rating: 97 (28 reviews)

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

DV 2D 3D

3d Animation Molecule Structure of 25830-77-7

Structure of 25830-77-7 * Storage: {[proInfo.prStorage]}

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

Search after Editing

* Storage: {[proInfo.prStorage]}

For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 25830-77-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 25830-77-7 ]

SDS Specification

Alternatived Products of [ 25830-77-7 ]

Product Details of [ 25830-77-7 ]

CAS No. :	25830-77-7	MDL No. :	MFCD00067324
Formula :	C₁₃H₉NO₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ICDLEMPZXFCQEB-VIFPVBQESA-N
M.W :	259.21	Pubchem ID :	11807393
Synonyms :

Calculated chemistry of [ 25830-77-7 ]

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.23
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.32
TPSA :	80.75 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	0.13
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.68 mg/ml ; 0.00648 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	1.67 mg/ml ; 0.00644 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.47 mg/ml ; 0.00181 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.37

Safety of [ 25830-77-7 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 25830-77-7 ]

* 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.

Upstream synthesis route of [ 25830-77-7 ]
Downstream synthetic route of [ 25830-77-7 ]

[ 25830-77-7 ] Synthesis Path-Upstream 1~1

1
[ 100-51-6 ]
[ 25830-77-7 ]
[ 88784-33-2 ]

Reference： [1] Journal of the Chemical Society, 1957, p. 873,879

Same Skeleton Products

Related Products

Historical Records

Related Functional Groups of
[ 25830-77-7 ]

Acid Anhydrides

[ 3343-28-0 ]

2-(2,6-Dioxotetrahydro-2H-pyran-3-yl)isoindoline-1,3-dione

Similarity: 1.00

[ 25830-78-8 ]

(R)-2-(2,6-Dioxotetrahydro-2H-pyran-3-yl)isoindoline-1,3-dione

Similarity: 1.00

Amides

[ 3343-28-0 ]

2-(2,6-Dioxotetrahydro-2H-pyran-3-yl)isoindoline-1,3-dione

Similarity: 1.00

[ 25830-78-8 ]

(R)-2-(2,6-Dioxotetrahydro-2H-pyran-3-yl)isoindoline-1,3-dione

Similarity: 1.00

[ 39739-04-3 ]

Dimethyl 2-(1,3-dioxoisoindolin-2-yl)pentanedioate

Similarity: 0.94

[ 35457-98-8 ]

(S)-Dimethyl 2-(1,3-dioxoisoindolin-2-yl)pentanedioate

Similarity: 0.94

[ 1109-18-8 ]

Dimethyl 2,5-bis(1,3-dioxoisoindolin-2-yl)hexanedioate

Similarity: 0.94

Esters

[ 3343-28-0 ]

2-(2,6-Dioxotetrahydro-2H-pyran-3-yl)isoindoline-1,3-dione

Similarity: 1.00

[ 25830-78-8 ]

(R)-2-(2,6-Dioxotetrahydro-2H-pyran-3-yl)isoindoline-1,3-dione

Similarity: 1.00

[ 39739-04-3 ]

Dimethyl 2-(1,3-dioxoisoindolin-2-yl)pentanedioate

Similarity: 0.94

[ 35457-98-8 ]

(S)-Dimethyl 2-(1,3-dioxoisoindolin-2-yl)pentanedioate

Similarity: 0.94

[ 1109-18-8 ]

Dimethyl 2,5-bis(1,3-dioxoisoindolin-2-yl)hexanedioate

Similarity: 0.94

Related Parent Nucleus of
[ 25830-77-7 ]

Indolines

[ 3343-28-0 ]

2-(2,6-Dioxotetrahydro-2H-pyran-3-yl)isoindoline-1,3-dione

Similarity: 1.00

[ 25830-78-8 ]

(R)-2-(2,6-Dioxotetrahydro-2H-pyran-3-yl)isoindoline-1,3-dione

Similarity: 1.00

[ 39739-04-3 ]

Dimethyl 2-(1,3-dioxoisoindolin-2-yl)pentanedioate

Similarity: 0.94

[ 35457-98-8 ]

(S)-Dimethyl 2-(1,3-dioxoisoindolin-2-yl)pentanedioate

Similarity: 0.94

[ 1109-18-8 ]

Dimethyl 2,5-bis(1,3-dioxoisoindolin-2-yl)hexanedioate

Similarity: 0.94

Tetrahydropyrans

[ 3343-28-0 ]

2-(2,6-Dioxotetrahydro-2H-pyran-3-yl)isoindoline-1,3-dione

Similarity: 1.00

[ 25830-78-8 ]

(R)-2-(2,6-Dioxotetrahydro-2H-pyran-3-yl)isoindoline-1,3-dione

Similarity: 1.00

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]}	{[ getRatePrice(item.pr_usd, 1,1) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]}	{[ item.pr_usastock ]}	Inquiry -	{[ item.pr_chinastock ]}	Inquiry -

Yield	Reaction Conditions	Operation in experiment
54%	Stage #1: phthalic anhydride; L-glutamic acid at 180℃; Stage #2: With acetic anhydride
	at 140 - 150℃; Erhitzen des Reaktionsprodukts mit Acetanhydrid auf 100grad;

Yield	Reaction Conditions	Operation in experiment
82%	With acetic anhydride at 100℃;
82%	With acetic anhydride at 110℃;
76%	Stage #1: N-phthaloyl-L-glutamic acid With acetic anhydride at 65℃; for 0.25h; Stage #2: at 20℃; for 2h;	I.3 N-phthaloyl-L-glutamic acid (10.0 g, 36.1 mmol) obtained in Step 2 in about 40 ml of acetic anhydride was taken in a 250 ml RB flask equipped with a magnetic stirrer and CaCl2 drying guard tube. The solution was heated to 65° C. for about 15 min. A small quantity of concentrated sulfuric acid (300 μL) was added to obtain a clear solution within a short time. The reaction mixture was stirred for another 2 hrs at room temperature. The resultant white precipitate was cooled and filtered. The solid was washed with diethyl ether to remove traces of acetic acid/acetic anhydride. The yield of N-Phthaloyl-L-glutamic anhydride was 7.1 g (76%). The melting point of N-Phthaloyl-L-glutamic anhydride was 196-198° C. and the specific rotation of N-Phthaloyl-L-glutamic anhydride was -42° (c=3, dioxane).

74%	With acetic anhydride at 100℃;
73%	With acetic anhydride at 100℃; for 0.333333h;
71%	With dicyclohexyl-carbodiimide In tetrahydrofuran
69%	With acetic anhydride for 0.166667h; Heating;
65.3%	With acetic anhydride; toluene-4-sulfonic acid for 0.333333h; Reflux;	1-3 Add in a 250mL three-neck bottle N-phthaloyl-L-glutamic acid 71g,0.9 g of p-toluenesulfonic acid and 150 mL of acetic anhydride were heated to reflux reaction, and kept for 20 minutes, and the reaction was completed.The reaction solution was naturally stirred and cooled to room temperature, and a white solid was precipitated. The solid was collected by suction, and the solid was collected without purification. The mixture was dried at 80 ° C for 5 h to obtain 43.4 g of a dry product, yield 65.3%, purity 98.6%, melting point.192-193 ° C.
	With acetic anhydride
	With dicyclohexyl-carbodiimide In tetrahydrofuran for 2h; Ambient temperature;
	With acetic anhydride at 100℃;
129.5 g	With acetic anhydride at 105℃; for 0.333333h;
	With acetic anhydride

Yield	Reaction Conditions	Operation in experiment
	With water
	Multi-step reaction with 2 steps 1: 98.4 percent / dioxane / 3 h / Ambient temperature; 2.)reflux, 12 h 2: 70 percent / concd. HCl / acetic acid / 2 h / Heating

[ CAS No. 25830-77-7 ] {[proInfo.proName]}

Quality Control of [ 25830-77-7 ]

Related Doc. of [ 25830-77-7 ]

Product Details of [ 25830-77-7 ]