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[ CAS No. 36138-28-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}

2D 3D

Chemical Structure| 36138-28-0

Chemical Structure| 36138-28-0

Structure of 36138-28-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 36138-28-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 36138-28-0 ]

SDS Specification

Alternatived Products of [ 36138-28-0 ]

Product Citations

Product Details of [ 36138-28-0 ]

CAS No. :	36138-28-0	MDL No. :	MFCD01529623
Formula :	C₈H₆ClNO₄	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UYQJTXQJNZMDBI-UHFFFAOYSA-N
M.W :	215.59	Pubchem ID :	2991916
Synonyms :

Calculated chemistry of [ 36138-28-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.55
TPSA :	72.12 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.237 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0338 mg/ml ; 0.000157 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.717 mg/ml ; 0.00333 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Safety of [ 36138-28-0 ]

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

Application In Synthesis of [ 36138-28-0 ]

* 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 [ 36138-28-0 ]

[ 36138-28-0 ] Synthesis Path-Downstream 1~1

1
[ 23218-93-1 ]
[ 36138-28-0 ]

Yield	Reaction Conditions	Operation in experiment
		Example 9; Preparation of (3-{3-Chloro-5-[4-(2-fluoro-phenyl)-piperazine-1-sulfonyl]- phenyl}-4-cyano-pyrrol-1-yl)-acetic acid , sodium salt; a) 3-Chloro-5-nitro-benzoic acid methyl ester; To a solution of commercially available <strong>[23218-93-1]3-amino-5-nitro-benzoic acid methyl ester</strong> (32.0 g, 0.163mol) in cone HCI (332 ml) and AcOH (464 ml) at 00C is added NaNO2 (11.28 g, 0.163 mol) in water (20 ml) dropwise over 20 minutes, maintaining, the reaction temperature below O0C . The reaction mixture is stirred at 00C for 1 hour. The reaction mixture is added dropwise to a stirred solution of copper(l)chloride (19.4 g, 0.1956 mmol) in water (200 ml) over 45 minutes and the maximum temperature is kept at 210C. After 70 minutes at room temperature, the reaction mixture is poured slowly into stirring water and extracted with EtOAc. The combined organic layers are stirred with saturated sodium bicarbonate solution. The organic layer is separated, is washed with water, brine, dried over MgSO* After filtration the solvent is evaporated under reduced pressure to give a crude product which is purified by flash chromatography (gradient from isohexane to 47:3 isohexane:EtOAc) to give the titled compound as a white solid.

Reference： [1]Journal of the Chemical Society,1905,vol. 87,p. 1271
[2]Patent: WO2007/144127,2007,A1 .Location in patent: Page/Page column 37

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Isomers

Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bouveault-Blanc Reduction ? Catalytic Hydrogenation ? Complex Metal Hydride Reductions ? Ester Cleavage ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Preparation of Alkylbenzene ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions with Organometallic Reagents ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Vilsmeier-Haack Reaction

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Precautionary Statements-General
Code	Phrase
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P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
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P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
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P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
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P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
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P320
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P321
P322
P330	Rinse mouth.
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P378
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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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.
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:
P370 + P380	In case of fire: Evacuate area.
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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P401
P402	Store in a dry place.
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P411
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P413
P420	Store away from other materials.
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P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
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Disposal
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
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H221	Flammable gas
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
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H242	Heating may cause a fire
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H261	In contact with water releases flammable gas
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H316	Causes mild skin irritation
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H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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