[ CAS No. 884494-82-0 ] {[proInfo.proName]}

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2D 3D

Structure of 884494-82-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 884494-82-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 884494-82-0 ]

SDS Specification

Alternatived Products of [ 884494-82-0 ]

Product Details of [ 884494-82-0 ]

CAS No. :	884494-82-0	MDL No. :	MFCD04972399
Formula :	C₇H₆FNO₃	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WMTDYCWMCDHQHR-UHFFFAOYSA-N
M.W :	171.13	Pubchem ID :	40427008
Synonyms :

Calculated chemistry of [ 884494-82-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.65
TPSA :	59.42 ?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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	-0.52
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	0.81

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	4.01 mg/ml ; 0.0234 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	4.22 mg/ml ; 0.0246 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	2.71 mg/ml ; 0.0158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Safety of [ 884494-82-0 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 884494-82-0 ]

* 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 [ 884494-82-0 ]

[ 884494-82-0 ] Synthesis Path-Downstream 1~1

1
[ 351410-62-3 ]
[ 884494-82-0 ]

Yield	Reaction Conditions	Operation in experiment
512 mg	With sodium chlorite; aminosulfonic acid; In 1,4-dioxane; water; at 20℃; for 0.0833333h;	In a round bottom flask, <strong>[351410-62-3]5-fluoro-2-methoxy-pyridine-3-carbaldehyde</strong> (37, 0.500 g, 3.22 mmol) was combined with sodium chlorite (0.6734 g, 5.957 mmol), 30 mL of 1,4-dioxane, 10 mL of water, and sulfamic acid (2.39 g, 24.6 mmol). The reaction mixture was stirred at room temperature for 5 minutes, then poured into 100 mL of water and extracted with 100 mL of ethyl acetate. The organic layer was washed with water, brine, then dried over magnesium sulfate, filtered and the filtrate concentrated under vacuum to provide the desired compound (150, 512 mg), used in the next step without further purification.

Reference： [1]Patent: US9096593,2015,B2 .Location in patent: Page/Page column 321; 322

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Arndt-Eistert Homologation ? Heat of Combustion ? Hunsdiecker-Borodin Reaction ? Nomenclature of Ethers ? Passerini Reaction ? Preparation of Amines ? Preparation of Carboxylic Acids ? Preparation of Ethers ? Reactions of Amines ? Reactions of Carboxylic Acids ? Reactions of Ethers ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Ugi Reaction

Historical Records

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[ 884494-82-0 ]

Fluorinated Building Blocks

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5-Fluoro-2-hydroxynicotinic acid

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Carboxylic Acids

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Related Parent Nucleus of
[ 884494-82-0 ]

Pyridines

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5-Fluoro-2-hydroxynicotinic acid

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Ghs Precautionary Statements

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Response
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
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.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
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.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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.
P370 + P378	In case of fire:
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P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
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P501	Dispose of contents/container to ...
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Physical hazards
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
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H401	Toxic to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 884494-82-0 ] {[proInfo.proName]}

Quality Control of [ 884494-82-0 ]

Related Doc. of [ 884494-82-0 ]

Product Details of [ 884494-82-0 ]

Calculated chemistry of [ 884494-82-0 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 884494-82-0 ]

Application In Synthesis of [ 884494-82-0 ]

[ 884494-82-0 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 884494-82-0 ]

Fluorinated Building Blocks

Ethers

Carboxylic Acids

Related Parent Nucleus of [ 884494-82-0 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 884494-82-0 ]

Related Parent Nucleus of
[ 884494-82-0 ]