[ CAS No. 71902-33-5 ] {[proInfo.proName]}

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Quality Control of [ 71902-33-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 71902-33-5 ]

SDS Specification

Alternatived Products of [ 71902-33-5 ]

Product Details of [ 71902-33-5 ]

CAS No. :	71902-33-5	MDL No. :	MFCD03412222
Formula :	C₅H₃F₂N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	115.08	Pubchem ID :	-
Synonyms :

Calculated chemistry of [ 71902-33-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	24.15
TPSA :	12.89 ?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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	1.69

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	1.95 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (Ali) :	-0.91
Solubility :	14.1 mg/ml ; 0.123 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.342 mg/ml ; 0.00297 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

Safety of [ 71902-33-5 ]

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P261-P273-P280-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H302+H312+H332-H315-H319-H335-H400	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 71902-33-5 ]

* 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 [ 71902-33-5 ]
Downstream synthetic route of [ 71902-33-5 ]

[ 71902-33-5 ] Synthesis Path-Upstream 1~1

1
[ 2457-47-8 ]
[ 71902-33-5 ]
[ 514797-99-0 ]

Reference： [1] Journal of Organic Chemistry, 2014, vol. 79, # 12, p. 5827 - 5833

[ 71902-33-5 ] Synthesis Path-Downstream 1~4

1
[ 71902-33-5 ]
[ 851178-97-7 ]

Reference： [1]Chemistry - A European Journal,2005,vol. 11,p. 1903 - 1910

2
[ 627-31-6 ]
[ 71902-33-5 ]
1-(3,5-difluoropyridinio)-3-iodopropane iodide [ No CAS ]

Reference： [1]Journal of Fluorine Chemistry,2005,vol. 126,p. 1160 - 1165

3
[ 71902-33-5 ]
[ 74-88-4 ]
3,5-difluoropyridine methiodide [ No CAS ]

Reference： [1]Journal of Fluorine Chemistry,2005,vol. 126,p. 1160 - 1165

4
[ 16026-77-0 ]
[ 71902-33-5 ]
[ 1020172-85-3 ]

Yield	Reaction Conditions	Operation in experiment
		Example A3 In NMP (15 mL) was placed 3-amino-4-chlorophenol (1.70 g, 11.8 mmol) and potassium t-butoxide (1.40 g, 12.4 mmol) and the mixture was stirred overnight at RT. The dark solution was treated with the <strong>[71902-33-5]3,5-difluoropyridine</strong> (2.73 g, 23.7 mmol) and powdered potassium carbonate (818 mg, 5.92 mmol) and the mixture was then warmed to 80 C. and stirred for 24 h. The resulting black mixture was cooled to RT, diluted with brine (100 mL) and extracted with ethyl acetate (350 mL). The combined ethyl acetate extracts were washed with saturated sodium bicarbonate (50 mL), water (50 mL) and brine (50 mL), dried (Na2SO4), concentrated in vacuo and purified via column chromatography to yield 2-chloro-5-(5-fluoropyridin-3-yloxy)benzenamine as a thick oil which was used without further purification. 1H-NMR (DMSO-d6): delta 5.57 (br s, 2H), 6.26-6.30 (dd, 1H), 650 (s, 1H), 7.19-7.22 (m, 1H), 7.45-7.50 (m, 1H), 8.26 (s, 1H), 8.39 (s, 1H). MS (ESI) m/z: 239.0 (M+H+).
		In NMP (15 mL) was placed 3-amino-4-chlorophenol (1.70 g, 11.8 mmol) and potassium t-butoxide (1.40 g, 12.4 mmol) and the mixture was stirred overnight at RT. The dark solution was treated with the <strong>[71902-33-5]3,5-difluoropyridine</strong> (2.73 g, 23.7 mmol) and powdered potassium carbonate (818 mg, 5.92 mmol) and the mixture was then warmed to 80 C and stirred for 24 h. The resulting black mixture was cooled to RT, diluted with brine (100 mL) and extracted with ethyl acetate (3 x 50 mL). The combined ethyl acetate extracts were washed with saturated sodium bicarbonate (50 mL), water (50 mL) and brine (50 mL), dried (Na2SC>4), concentrated in vacuo and purified via column chromatography to yield 2-chloro-5-(5-fluoropyridin-3-yloxy)benzenamine as a thick oil which was used without further purification. -NMR (DMSO-i: delta 5.57 (br s, 2H), 6.26-6.30 (dd, 1H), 6.50 (s, 1H), 7.19-7.22 (m, 1H), 7.45-7.50 (m, 1H), 8.26 (s, 1H), 8.39 (s, 1H). MS (ESI) m z: 239.0 (M+H+).

Reference： [1]Patent: US2008/90856,2008,A1 .Location in patent: Page/Page column 34
[2]Patent: WO2013/36232,2013,A2 .Location in patent: Paragraph 00221

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Technical Information

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[ 71902-33-5 ]

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Response
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P320
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P321
P322
P330	Rinse mouth.
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
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P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P370	In case of fire:
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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.
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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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[ CAS No. 71902-33-5 ] {[proInfo.proName]}

Quality Control of [ 71902-33-5 ]

Related Doc. of [ 71902-33-5 ]

Product Details of [ 71902-33-5 ]

Calculated chemistry of [ 71902-33-5 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 71902-33-5 ]

Application In Synthesis of [ 71902-33-5 ]

[ 71902-33-5 ] Synthesis Path-Upstream 1~1

[ 71902-33-5 ] Synthesis Path-Downstream 1~4

Technical Information

Related Functional Groups of [ 71902-33-5 ]

Fluorinated Building Blocks

Related Parent Nucleus of [ 71902-33-5 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

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Related Functional Groups of
[ 71902-33-5 ]

Related Parent Nucleus of
[ 71902-33-5 ]