[ CAS No. 42182-25-2 ] {[proInfo.proName]}

Name: 42182-25-2|1-(2-Aminopyridin-4-yl)ethanone|97%
Brand: Ambeed
SKU: A167794
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3d Animation Molecule Structure of 42182-25-2

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Quality Control of [ 42182-25-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 42182-25-2 ]

SDS Specification

Alternatived Products of [ 42182-25-2 ]

Product Details of [ 42182-25-2 ]

CAS No. :	42182-25-2	MDL No. :	MFCD13188958
Formula :	C₇H₈N₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OZNURVDNAKVKGM-UHFFFAOYSA-N
M.W :	136.15	Pubchem ID :	13145258
Synonyms :

Calculated chemistry of [ 42182-25-2 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.84
TPSA :	55.98 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	0.19
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	8.96 mg/ml ; 0.0658 mol/l
Class :	Very soluble
Log S (Ali) :	-0.92
Solubility :	16.2 mg/ml ; 0.119 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.97
Solubility :	1.46 mg/ml ; 0.0107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Safety of [ 42182-25-2 ]

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 [ 42182-25-2 ]

* 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 [ 42182-25-2 ]
Downstream synthetic route of [ 42182-25-2 ]

[ 42182-25-2 ] Synthesis Path-Upstream 1~9

1
[ 75-16-1 ]
[ 42182-27-4 ]
[ 42182-25-2 ]

Reference： [1] Patent: WO2011/14515, 2011, A1, . Location in patent: Page/Page column 123

2
[ 6937-03-7 ]
[ 67-63-0 ]
[ 42182-25-2 ]

Reference： [1] Patent: US2012/244120, 2012, A1,

3
[ 6937-03-7 ]
[ 917-54-4 ]
[ 42182-25-2 ]

Yield	Reaction Conditions	Operation in experiment
20%	at -78 - 0℃; for 3.66667 h; Inert atmosphere	To a stirred solution of methyl-2-aminopyridine-4-carboxylate (35) (1.00 g, 6.57 mmol) in THF (100 mL), at −78° C. under nitrogen, was added methyllithium (1.6 M in diethyl ether, 16.4 mL, 26.3 mmol), over 10 min. After a further 30 min at −78° C., the viscous reaction mixture was warmed to 0° C. After a further 3 hr, the reaction was quenched at 0° C. by the cautious addition of iso-propanol (8.0 mL). The mixture was warmed to RT, brine (200 mL) and EtOAc (150 mL) were added, and the layers were separated. The aqueous layer was extracted with EtOAc (3×100 mL), and the combined organic extracts were dried and the solvents removed in vacuo. The crude residue was purified by column chromatography (SiO₂, 80 g, 0-8percent MeOH in EtOAc, gradient elution) to give 1-(2-aminopyridin-4-yl)ethanone (36) (176 mg, 20percent) as a yellow powder: m/z 137 (M+H)⁺ (ES⁺).

Reference： [1] Journal of Medicinal Chemistry, 2016, vol. 59, # 5, p. 1727 - 1746
[2] Patent: US2016/45512, 2016, A1, . Location in patent: Paragraph 0525; 0526

4
[ 80882-44-6 ]
[ 42182-25-2 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1983, vol. 20, # 3, p. 533 - 538

5
[ 33252-30-1 ]
[ 42182-25-2 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1983, vol. 20, # 3, p. 533 - 538

6
[ 23794-15-2 ]
[ 42182-25-2 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1983, vol. 20, # 3, p. 533 - 538

7
[ 80882-42-4 ]
[ 42182-25-2 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1983, vol. 20, # 3, p. 533 - 538

8
[ 80882-43-5 ]
[ 42182-25-2 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1983, vol. 20, # 3, p. 533 - 538

9
[ 42182-25-2 ]
[ 885266-91-1 ]

Yield	Reaction Conditions	Operation in experiment
45%	at 0 - 20℃; for 2 h; Inert atmosphere	To a mixture of (36) (168 mg, 1.234 mmol) in MeOH (10 mL), under nitrogen at 0° C., was added sodium borohydride (46.7 mg, 1.234 mmol). The reaction mixture was stirred at RT for 2 hr, and the volatiles were removed under reduced pressure. The residue was taken up into EtOAc (25 mL), and extracted with saturated aq NaHCO₃solution (30 mL). The aqueous layer was back extracted with EtOAc (2×20 mL), and the combined organic extracts were washed with brine (30 mL), dried and the solvents removed in vacuo to give 1-(2-aminopyridin-4-yl)ethanol (37) (77 mg, 45percent) as a yellow oil: m/z 139 (M+H)⁺ (ES⁺).

Reference： [1] Journal of Medicinal Chemistry, 2016, vol. 59, # 5, p. 1727 - 1746
[2] Patent: US2016/45512, 2016, A1, . Location in patent: Paragraph 0525; 0527
[3] Patent: WO2011/14515, 2011, A1, . Location in patent: Page/Page column 123
[4] Patent: US2012/244120, 2012, A1,