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[ CAS No. 40872-87-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

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

2D 3D

Chemical Structure| 40872-87-5

Chemical Structure| 40872-87-5

Structure of 40872-87-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 40872-87-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 40872-87-5 ]

SDS Specification

Alternatived Products of [ 40872-87-5 ]

Product Citations

Product Details of [ 40872-87-5 ]

CAS No. :	40872-87-5	MDL No. :	MFCD03470533
Formula :	C₈H₈ClNO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LOCJPOYKBUUVKU-UHFFFAOYSA-N
M.W :	185.61	Pubchem ID :	593055
Synonyms :

Calculated chemistry of [ 40872-87-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.14
TPSA :	52.32 ?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) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.492 mg/ml ; 0.00265 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.25 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.344 mg/ml ; 0.00185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

Safety of [ 40872-87-5 ]

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

Application In Synthesis of [ 40872-87-5 ]

* 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.

Downstream synthetic route of [ 40872-87-5 ]

[ 40872-87-5 ] Synthesis Path-Downstream 1~2

1
[ 40872-87-5 ]
[ 503816-69-1 ]

Reference： [1]Journal of Organic Chemistry,2003,vol. 68,p. 2051 - 2053
[2]Journal of Organic Chemistry,2003,vol. 68,p. 2051 - 2053

2
[ 29886-63-3 ]
[ 40872-87-5 ]
C₁₉H₁₄ClNO₃S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 20℃; for 16.0h;	General procedure: To a stirred solution of I (1.0 g, 4.9 mmol) in DMF (2 mL) was added HATU (2.3g, 6.1 mmol),DIPEA (1.6 mL, 9 mmol) and II (0.808 g, 4.9 mmol). The reaction mixture was allowed to stir at RT for16 h. Reaction was then diluted with water and extracted with ethyl acetate (50 mL x 3). Brine washingwas given to the organic layer and dried over Na2SO4. Combined organic layers were concentrated undervacuum and purified by using normal phase silica column chromatography to obtain III (0.815 g, 47%).LCMS: 352 [M+1]+

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2017,vol. 27,p. 2153 - 2160

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Isomers

Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bouveault-Blanc Reduction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chan-Lam Coupling Reaction ? Complex Metal Hydride Reductions ? Ester Cleavage ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? Mannich Reaction ? Petasis Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? 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 ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Ugi Reaction ? Vilsmeier-Haack Reaction

Historical Records

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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
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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.
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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.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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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.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
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