[ CAS No. 888499-98-7 ] {[proInfo.proName]}

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2D 3D

Structure of 888499-98-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 888499-98-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 888499-98-7 ]

SDS Specification

Alternatived Products of [ 888499-98-7 ]

Product Details of [ 888499-98-7 ]

CAS No. :	888499-98-7	MDL No. :	MFCD19690244
Formula :	C₁₀H₁₁NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UGVRERRWSSSFTN-UHFFFAOYSA-N
M.W :	177.20	Pubchem ID :	59728517
Synonyms :

Calculated chemistry of [ 888499-98-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.58
TPSA :	39.19 ?2

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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.59 mg/ml ; 0.00899 mol/l
Class :	Soluble
Log S (Ali) :	-1.96
Solubility :	1.93 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.355 mg/ml ; 0.002 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Safety of [ 888499-98-7 ]

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 [ 888499-98-7 ]

* 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.

Downstream synthetic route of [ 888499-98-7 ]

[ 888499-98-7 ] Synthesis Path-Downstream 1~1

1
[ 103058-87-3 ]
[ 411235-57-9 ]
[ 888499-98-7 ]

Yield	Reaction Conditions	Operation in experiment
	With nitrogen; cesium fluoride;	Example 217A 5-cyclopropyl-2-methoxynicotinaldehyde 5-Bromo-2-methoxynicotinaldehyde (4 gg, 18.52 mmol) in 1,4-dioxane (40 mL) was degassed with nitrogen for 5 minutes, and cyclopropylboronic acid (2.39 g, 27.78 mmol), cesium fluoride (7.84 g, 51.0 mmol) and PdCl2dppf ([1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II), 0.756 g, 0.926 mmol) were added. The mixture was degassed again with nitrogen and heated to 100 C. under nitrogen for 2 hours. The mixture was cooled to room temperature and ethyl acetate (50 mL) was added. The mixture was stirred for 5 minutes, filtered over a pad of silica gel, washed with ethyl acetate/heptane (1:1), concentrated and purified via flash chromatography (0 to 20% methyl tert-butyl ether in heptane) to provide the title compound. 1H NMR (400 MHz, DMSO-d6) delta ppm 10.18 (s, 1H), 8.26 (d, J=2.7 Hz, 1H), 7.67 (d, J=2.7 Hz, 1H), 3.94 (s, 3H), 1.95 (tt, J=8.4, 5.0 Hz, 1H), 0.99-0.90 (m, 2H), 0.70-0.63 (m, 2H); MS (ESI+) m/z 178 (M+H)+.

Reference： [1]Patent: US2018/99932,2018,A1 .Location in patent: Paragraph 2050

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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 ? Halogenation ? Hantzsch Dihydropyridine Synthesis ? Heat of Combustion ? 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
[ 888499-98-7 ]

Aldehydes

[ 71255-09-9 ]

2-Methoxynicotinaldehyde

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2-Isopropoxynicotinaldehyde

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[ 72716-87-1 ]

2-Methoxyisonicotinaldehyde

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6-Chloro-2-methoxynicotinaldehyde

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5-Fluoro-2-methoxypyridine-3-carboxaldehyde

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Ethers

[ 71255-09-9 ]

2-Methoxynicotinaldehyde

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[ 888499-96-5 ]

Methyl 5-cyclopropyl-2-methoxynicotinate

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[ 885278-10-4 ]

2-Isopropoxynicotinaldehyde

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[ 16498-81-0 ]

2-Methoxynicotinic acid

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5-Acetyl-2-methoxypyridine

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Related Parent Nucleus of
[ 888499-98-7 ]

Pyridines

[ 71255-09-9 ]

2-Methoxynicotinaldehyde

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Methyl 5-cyclopropyl-2-methoxynicotinate

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[ 885278-10-4 ]

2-Isopropoxynicotinaldehyde

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2-Methoxynicotinic acid

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P281	Use personal protective equipment as required.
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P320
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P321
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P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
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P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
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P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
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P402 + P404	Store in a dry place. Store in a closed container.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
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P501	Dispose of contents/container to ...
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H200	Unstable explosive
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H202	Explosive; severe projection hazard
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 888499-98-7 ] {[proInfo.proName]}

Quality Control of [ 888499-98-7 ]

Related Doc. of [ 888499-98-7 ]

Product Details of [ 888499-98-7 ]

Calculated chemistry of [ 888499-98-7 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 888499-98-7 ]

Application In Synthesis of [ 888499-98-7 ]

[ 888499-98-7 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 888499-98-7 ]

Aldehydes

Ethers

Related Parent Nucleus of [ 888499-98-7 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 888499-98-7 ]

Related Parent Nucleus of
[ 888499-98-7 ]