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[ CAS No. 143269-74-3 ] {[proInfo.proName]}

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

2D 3D

Chemical Structure| 143269-74-3

Chemical Structure| 143269-74-3

Structure of 143269-74-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 143269-74-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 143269-74-3 ]

SDS Specification

Alternatived Products of [ 143269-74-3 ]

Product Citations

Product Details of [ 143269-74-3 ]

CAS No. :	143269-74-3	MDL No. :	MFCD00186289
Formula :	C₂₃H₃₈ClNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WZPMUDCUMKEHSE-UHFFFAOYSA-N
M.W :	396.01	Pubchem ID :	4395990
Synonyms :

Calculated chemistry of [ 143269-74-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.7
Num. rotatable bonds :	17
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	119.24
TPSA :	52.32 ?2

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.43
Log Po/w (XLOGP3) :	9.47
Log Po/w (WLOGP) :	7.57
Log Po/w (MLOGP) :	5.63
Log Po/w (SILICOS-IT) :	7.61
Consensus Log Po/w :	7.14

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.3
Solubility :	0.0000197 mg/ml ; 0.0000000497 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.48
Solubility :	0.0000000132 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-8.73
Solubility :	0.000000741 mg/ml ; 0.0000000019 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.22

Safety of [ 143269-74-3 ]

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

Application In Synthesis of [ 143269-74-3 ]

* 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 [ 143269-74-3 ]

[ 143269-74-3 ] Synthesis Path-Upstream 1~1

1
[ 2840-28-0 ]
[ 112-82-3 ]
[ 143269-74-3 ]

Yield	Reaction Conditions	Operation in experiment
83%	With potassium hydroxide; benzyltriethylammonium bromide In water; xylene at 115 - 120℃; for 3 h;	Example 5; n-Hexadecyl-3-amino-4-chlorobenzoate: A mixture of 16.3 g (0.132 moles) 45percent potassium hydroxide solution, 21.5 g (0.125 moles) of 3-amino-4-chlorobenzoic acid, 100 g of xylene, 40/3 g (0.132 moles) of 1-bromohexadecane and 4.5 g of benzyltriethylammonium bromide (10 mole percent) were heated to reflux and water was removed by means of a Dean Stark trap. After 3 hr at reflux (115-120° C.) the reaction was judged complete by tic. The reaction was cooled to 90° C. and washed with water to remove salts. The solvent was removed on a roto-vap and the residue was crystallized from heptane to give 40.7 g (83percent yield) of a solid judged to be pure by nmr and by tic.
99.6 %Spectr.	With potassium hydroxide; tetrabutyl phosphonium bromide In water; 4-methyl-2-pentanone at 115 - 120℃; for 5 h;	Example 3; n-Hexadecyl-3-amino-4-chlorobenzoate: A mixture of 32.7 g (0.264 moles) 45percent potassium hydroxide solution, 43 g (0.25moles) of 3-amino-4-chlorobenzoic acid, 200 g of methyl isobutyl ketone, 80.6g (0.264 moles) of 1-bromohexadecane and 4.4 g of tetrabutylphosphonium bromide (5 mole percent) were heated to reflux and water was removed by means of a Dean Stark trap. After 5 hr at reflux (115-120° C.) the reaction was judged complete by tic. The reaction was cooled to 90° C. and washed with water to remove salts. The solvent was removed on a roto-vap and the residue was crystallized from heptane to give 93.4 g (95percent yield) of a solid whose nmr weight percent assay was 99.6percent.

Reference： [1] Patent: US2006/135807, 2006, A1, . Location in patent: Page/Page column 3
[2] Patent: US2006/135807, 2006, A1, . Location in patent: Page/Page column 2

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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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[ 143269-74-3 ]

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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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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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