[ CAS No. 129421-32-5 ]

Name: 129421-32-5|2,3-Dihydro-1,4-dioxino[2,3-b]pyridine|98%
Brand: Ambeed
SKU: A128061
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Quality Control of [ 129421-32-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 129421-32-5 ]

SDS Specification

Alternatived Products of [ 129421-32-5 ]

Product Details of [ 129421-32-5 ]

CAS No. :	129421-32-5	MDL No. :	MFCD09743547
Formula :	C₇H₇NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QWQZJEXJTYAPGE-UHFFFAOYSA-N
M.W :	137.14	Pubchem ID :	11007968
Synonyms :

Calculated chemistry of [ 129421-32-5 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.11
TPSA :	31.35 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	2.73 mg/ml ; 0.0199 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	9.86 mg/ml ; 0.0719 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	1.29 mg/ml ; 0.00942 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

Safety of [ 129421-32-5 ]

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

Application In Synthesis of [ 129421-32-5 ]

* 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 [ 129421-32-5 ]
Downstream synthetic route of [ 129421-32-5 ]

[ 129421-32-5 ] Synthesis Path-Upstream 1~9

1
[ 16867-04-2 ]
[ 106-93-4 ]
[ 129421-32-5 ]

Yield	Reaction Conditions	Operation in experiment
5.7%	With potassium carbonate In N,N-dimethyl-formamide at 20 - 90℃;	a-1) Preparation of 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine2,3-Dihydroxypyridine (2.22 g, 20.0 mmol) was dissolved in N,N'-dimethylformamide (100 mL), and added potassium carbonate (5.52 g, 40.0 mmol) at room temperature. 5 minutes after, 1,2-dibromoethane (2.6 mL, 30.0 mmol) was added at the same temperature, and stirred at 90° C. overnight. The reaction solution was reverted to room temperature, filtered, and the obtained filtrate was concentrated in vacuo. Then, the obtained residue was added ethyl acetate. The suspension was filtered, washed ethyl acetate, and concentrated in vacuo. The title compound (157 mg (yield 5.7percent)) was obtained as a colorless oil.¹H-NMR (CDCl₃) δ: 4.26-4.28 (2H, m), 4.42-4.44 (2H, m), 6.94 (1H, dd, J=5.6, 7.6 Hz), 7.28 (1H, dd, J=1.2, 7.6 Hz), 7.69 (1H, dd, J=1.2, 5.6 Hz).

Reference： [1] Patent: US2010/280013, 2010, A1, . Location in patent: Page/Page column 49
[2] Patent: WO2015/42397, 2015, A1, . Location in patent: Paragraph 000788

2
[ 16867-04-2 ]
[ 107-04-0 ]
[ 129421-32-5 ]

Yield	Reaction Conditions	Operation in experiment
6.9 g	With potassium carbonate; sodium iodide In acetonitrile at 100℃; for 20 h; Inert atmosphere	A solution of 2,3-dihydroxy pyridine (10.0 g, 0.09 mole) in acetonitrile (200 mL) under N₂ at 25 °C, was added potassium carbonate (99.4 g, 0.72 mole), 1-bromo 2-chloro ethane (25.7 g, 0.18 mole), sodium iodide (1.3 g, 0.009 mole) and heated to 100 °C for 20 hours. Reaction mixture was filtered through celite, and washed with ethyl acetate (50 mL x 2). The filtrate was concentrated under vacuum to obtain the title compound. Yield: 6.9 g; ^lH - NMR (DMSO- ₆, 400 MHz) δ ppm: 4.22- 4.24 (d, 2H), 4.37 - 4.39 (d, 2H), 6.90 - 6.95 (m, 1H), 7.26 - 7.28 (d,J = 0.9,7.8 Hz, 1H), 7.72 - 7.73 (d, J = 1.0, 4.4 Hz, 1H), Mass (m/z): 137.9 (M+H)⁺.

Reference： [1] Patent: WO2018/42362, 2018, A1, . Location in patent: Page/Page column 111

3
[ 218632-01-0 ]
[ 107-21-1 ]
[ 129421-32-5 ]

Reference： [1] RSC Advances, 2013, vol. 3, # 44, p. 22389 - 22396

4
[ 156840-58-3 ]
[ 129421-32-5 ]

Reference： [1] Heterocycles, 1994, vol. 38, # 6, p. 1355 - 1360

5
[ 6636-78-8 ]
[ 129421-32-5 ]

Reference： [1] Heterocycles, 1994, vol. 38, # 6, p. 1355 - 1360

6
[ 108082-72-0 ]
[ 129421-32-5 ]

Reference： [1] Heterocycles, 1994, vol. 38, # 6, p. 1355 - 1360

7
[ 156840-57-2 ]
[ 129421-32-5 ]

Reference： [1] Heterocycles, 1994, vol. 38, # 6, p. 1355 - 1360

8
[ 84719-32-4 ]
[ 106-93-4 ]
[ 129421-32-5 ]

Reference： [1] Chemische Berichte, 1990, vol. 123, # 12, p. 2453 - 2454

9
[ 129421-32-5 ]
[ 95897-49-7 ]

Reference： [1] Patent: WO2015/42397, 2015, A1, . Location in patent: Paragraph 000789

[ 129421-32-5 ] Synthesis Path-Downstream 1~35

1
[ 129421-32-5 ]
[ 129421-35-8 ]