[ CAS No. 22187-96-8 ] {[proInfo.proName]}

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2D 3D

Structure of 22187-96-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 22187-96-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 22187-96-8 ]

SDS Specification

Alternatived Products of [ 22187-96-8 ]

Product Details of [ 22187-96-8 ]

CAS No. :	22187-96-8	MDL No. :	MFCD08234867
Formula :	C₇H₇NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CTYUCLSCBVSTAA-UHFFFAOYSA-N
M.W :	137.14	Pubchem ID :	23450640
Synonyms :

Calculated chemistry of [ 22187-96-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.12
TPSA :	39.19 ?2

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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	5.55 mg/ml ; 0.0405 mol/l
Class :	Very soluble
Log S (Ali) :	-1.02
Solubility :	13.2 mg/ml ; 0.096 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.07
Solubility :	1.16 mg/ml ; 0.00849 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Safety of [ 22187-96-8 ]

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 [ 22187-96-8 ]

* 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 [ 22187-96-8 ]
Downstream synthetic route of [ 22187-96-8 ]

[ 22187-96-8 ] Synthesis Path-Upstream 1~1

1
[ 22187-96-8 ]
[ 127978-70-5 ]

Yield	Reaction Conditions	Operation in experiment
90%	With sodium tetrahydroborate In methanol at 0℃; for 0.166667 h;	To a mixture of 5-methoxypicolinaldehyde (326mgs, 2.36mmol) in MeOH (10 mL) was added NaBH₄ (71.9 mg, 1.90 mmol) at O⁰C. The mixture was stirred at O⁰C for 10 min after concentration in vacuo, the residue was purified with ISCO MPLC (40-80percent EtOAc/hexane) to yield the title compound as a colorless oil (298 mg, 90 percent). ¹H NMR (CDCl₃) 68.28 (d, 1 H), 7.09 - 7.27 (m, 2 H), 4.73 (s, 2 H), 3.89 (s, 3 H). MS (M+H⁺) = 140.

Reference： [1] Patent: WO2009/27746, 2009, A1, . Location in patent: Page/Page column 111

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Isomers

Technical Information

? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nomenclature of Ethers ? Nozaki-Hiyama-Kishi Reaction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Preparation of Ethers ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Ethers ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

Related Functional Groups of
[ 22187-96-8 ]

Aldehydes

[ 31191-08-9 ]

5-Hydroxypicolinaldehyde

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[ 16744-81-3 ]

4-Methoxypicolinaldehyde

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[ 329217-74-5 ]

6-Bromo-5-methoxypicolinaldehyde

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[ 16665-43-3 ]

4-Ethoxypicolinaldehyde

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[ 113118-83-5 ]

5-Methoxynicotinaldehyde

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Ethers

[ 29082-92-6 ]

5-Methoxy-2-pyridinecarboxylic acid

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[ 16744-81-3 ]

4-Methoxypicolinaldehyde

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[ 98353-08-3 ]

5-Ethoxypicolinic acid

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[ 905306-69-6 ]

(5-Methoxypyridin-2-yl)methanamine

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[ 127978-70-5 ]

(5-Methoxypyridine-2-yl)methanol

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Related Parent Nucleus of
[ 22187-96-8 ]

Pyridines

[ 31191-08-9 ]

5-Hydroxypicolinaldehyde

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[ 29082-92-6 ]

5-Methoxy-2-pyridinecarboxylic acid

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[ 67310-56-9 ]

1-(5-Hydroxypyridin-2-yl)ethanone

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[ 16744-81-3 ]

4-Methoxypicolinaldehyde

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[ 98353-08-3 ]

5-Ethoxypicolinic acid

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[ CAS No. 22187-96-8 ] {[proInfo.proName]}

Quality Control of [ 22187-96-8 ]

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