[ CAS No. 136888-26-1 ] {[proInfo.proName]}

Name: 136888-26-1|5,6-Dichloro-1H-pyrrolo[3,2-b]pyridin-2(3H)-one|97%
Brand: Ambeed
SKU: A186813
Price: 91.0 USD
Availability: InStock
Rating: 96 (40 reviews)

,{[proInfo.pro_purity]}

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

DV 2D 3D

3d Animation Molecule Structure of 136888-26-1

Structure of 136888-26-1 * 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 [ 136888-26-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 136888-26-1 ]

SDS Specification

Alternatived Products of [ 136888-26-1 ]

Product Details of [ 136888-26-1 ]

CAS No. :	136888-26-1	MDL No. :	MFCD11847072
Formula :	C₇H₄Cl₂N₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WBELRPLQLMBTCK-UHFFFAOYSA-N
M.W :	203.03	Pubchem ID :	10631965
Synonyms :

Calculated chemistry of [ 136888-26-1 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.55
TPSA :	41.99 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	1.0 mg/ml ; 0.00494 mol/l
Class :	Soluble
Log S (Ali) :	-1.81
Solubility :	3.12 mg/ml ; 0.0154 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0358 mg/ml ; 0.000176 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 136888-26-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 136888-26-1 ]

* 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 [ 136888-26-1 ]
Downstream synthetic route of [ 136888-26-1 ]

[ 136888-26-1 ] Synthesis Path-Upstream 1~2

1
[ 55304-72-8 ]
[ 105-53-3 ]
[ 136888-26-1 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1996, vol. 33, # 2, p. 287 - 293

2
[ 21427-62-3 ]
[ 136888-26-1 ]

Reference： [1] Patent: US2015/203450, 2015, A1,

[ 136888-26-1 ] Synthesis Path-Downstream 1~10

1
[ 55304-72-8 ]
[ 105-53-3 ]
[ 136888-26-1 ]

Reference： [1]Journal of Heterocyclic Chemistry,1996,vol. 33,p. 287 - 293

2
[ 2810-04-0 ]
[ 136888-26-1 ]
[ 136888-29-4 ]

Yield	Reaction Conditions	Operation in experiment
607 mg (79%)	In ethanol;	B. 5,6-Dichloro-3-(2-thenoyl)-4-azaoxindole Pellets of sodium metal (0.29 g, 12.6 mmol) were added to dry ethanol (10 mL) in a dry round-bottomed flask. When dissolution of the sodium was complete, solid <strong>[136888-26-1]5,6-dichloro-4-azaoxindole</strong> (500 mg, 2.46 mmol) was added followed by ethyl 2-thiophenecarboxylate (0.67 mL. 5.0 mmol). The mixture was heated at reflux for one day under nitrogen. The mixture was cooled, poured into ice/water and acidified to pH 3 with 6N HCl solution. The title compoundcompound was collected by filtration and dried in vacuo to afford 607 mg (79%).

Reference： [1]Patent: EP436333,1991,A2

3
[ 614-99-3 ]
[ 136888-26-1 ]
[ 136888-68-1 ]
5,6-Dichloro-3-(2-furoyl)-4-azaoxindole-1-N-t-butyl carboxamide [ No CAS ]