[ CAS No. 78342-42-4 ] {[proInfo.proName]}

Name: 78342-42-4|(S)-2,5-Dihydro-3,6-dimethoxy-2-isopropylpyrazine|95%
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SKU: A115763
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3d Animation Molecule Structure of 78342-42-4

Structure of 78342-42-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 78342-42-4 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 78342-42-4 ]

Product Details of [ 78342-42-4 ]

CAS No. :	78342-42-4	MDL No. :	MFCD00066229
Formula :	C₉H₁₆N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FCFWEOGTZZPCTO-QMMMGPOBSA-N
M.W :	184.24	Pubchem ID :	736065
Synonyms :

Calculated chemistry of [ 78342-42-4 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.45
TPSA :	43.18 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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	0.35
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	4.21 mg/ml ; 0.0229 mol/l
Class :	Very soluble
Log S (Ali) :	-1.87
Solubility :	2.49 mg/ml ; 0.0135 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.9
Solubility :	2.3 mg/ml ; 0.0125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.04

Safety of [ 78342-42-4 ]

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

Application In Synthesis of [ 78342-42-4 ]

* 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.

Upstream synthesis route of [ 78342-42-4 ]
Downstream synthetic route of [ 78342-42-4 ]

[ 78342-42-4 ] Synthesis Path-Upstream 1~8

1
[ 420-37-1 ]
[ 16944-60-8 ]
[ 78342-42-4 ]

Reference： [1] Angewandte Chemie, 1981, vol. 93, # 9, p. 793 - 795
[2] Tetrahedron, 1983, vol. 39, # 12, p. 2085 - 2092
[3] Tetrahedron Asymmetry, 1998, vol. 9, # 2, p. 321 - 327
[4] Organic Process Research and Development, 2005, vol. 9, # 2, p. 185 - 187

2
[ 72-18-4 ]
[ 78342-42-4 ]

Reference： [1] Tetrahedron Asymmetry, 1998, vol. 9, # 2, p. 321 - 327
[2] Angewandte Chemie, 1981, vol. 93, # 9, p. 793 - 795
[3] Tetrahedron, 1983, vol. 39, # 12, p. 2085 - 2092
[4] Organic Process Research and Development, 2005, vol. 9, # 2, p. 185 - 187

3
[ 13734-41-3 ]
[ 78342-42-4 ]

Reference： [1] Organic Process Research and Development, 2005, vol. 9, # 2, p. 185 - 187

4
[ 66866-46-4 ]
[ 78342-42-4 ]

Reference： [1] Organic Process Research and Development, 2005, vol. 9, # 2, p. 185 - 187

5
[ 24601-74-9 ]
[ 78342-42-4 ]

Reference： [1] Tetrahedron Asymmetry, 1998, vol. 9, # 2, p. 321 - 327
[2] Tetrahedron, 1983, vol. 39, # 12, p. 2085 - 2092

6
[ 4289-97-8 ]
[ 78342-42-4 ]

Reference： [1] Angewandte Chemie, 1981, vol. 93, # 9, p. 793 - 795

7
[ 53932-18-6 ]
[ 78342-42-4 ]

Reference： [1] Tetrahedron Asymmetry, 1998, vol. 9, # 2, p. 321 - 327
[2] Tetrahedron, 1983, vol. 39, # 12, p. 2085 - 2092

8
[ 60654-81-1 ]
[ 78342-42-4 ]

Reference： [1] Angewandte Chemie, 1981, vol. 93, # 9, p. 793 - 795

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Related Functional Groups of
[ 78342-42-4 ]

Ethers

[ 5264-35-7 ]

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[ 2525-16-8 ]

7-Methoxy-3,4,5,6-tetrahydro-2H-azepine

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Yield	Reaction Conditions	Operation in experiment
82%	In dichloromethane for 72h; Ambient temperature;
45 g	In dichloromethane for 72h;
	In dichloromethane at 20℃; for 84h;

Yield	Reaction Conditions	Operation in experiment
	Multistep reaction;
	With n-butyllithium In tetrahydrofuran

Yield	Reaction Conditions	Operation in experiment
	Stage #1: (S)-2-isopropyl-3,6-dimethoxy-2,5-dihydropyrazine With n-butyllithium In tetrahydrofuran at -78℃; Stage #2: 2,4,5-trifluorobenzyl bromide In tetrahydrofuran at -78℃;
	With n-butyllithium In tetrahydrofuran; hexanes at -70℃; for 3h;	3.A To a solution of 3,42 g (18.5 mmol) of commercially available (2S)-2,5-dihydro-3,6-dimethoxy-2-isopropylpyrazine in 100 mL of tetrahydrofuran at -70 °C was added 12 mL (19 mmol) of a1.6M solution of butyllithium in hexanes. After stirring at this temperature for 20 min, 5 g (22.3 mmol)of 2,4,5-trifluorobenzyl bromide in 20 mL of tetrahydrofuran was added and stirring was continued for 3h before warming the reaction to ambient temperature. The reaction was quenched with water,concentrated in vacuo, and extracted with ethyl acetate. The combined organic phase was washed with brine, dried, and concentrated in vacuo. Purification by flash chromatography (silica gel, 0-5% ethylacetate in hexanes) afforded the title compound.IHNMR (500 MHz, CDCls): 8 7.01 (m, 1H), 6.85 (m, 1H), 4.22 (m, 1H), 3.78 (m, 3H), 3.64 (m, 3H),3.61 (m, 1H), 3.20 (m, 1H), 2.98 (m, 1H), 2.20 (m, 1H), 0.99 (d, 3H, J = 8 Hz), 0.62 (d, 3H, J = 8 Hz).

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: Et₃N / CHCl₃; tetrahydrofuran / 13 h / -78 - -20 °C 2: toluene / 24 h / Heating 3: 45 g / CH₂Cl₂ / 72 h
	Multi-step reaction with 3 steps 2: Heating

[ CAS No. 78342-42-4 ] {[proInfo.proName]}

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