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[ CAS No. 2770-11-8 ] {[proInfo.proName]}

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

2D 3D

Chemical Structure| 2770-11-8

Chemical Structure| 2770-11-8

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Quality Control of [ 2770-11-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2770-11-8 ]

SDS Specification

Alternatived Products of [ 2770-11-8 ]

Product Citations

Product Details of [ 2770-11-8 ]

CAS No. :	2770-11-8	MDL No. :	MFCD00025168
Formula :	C₁₂H₁₀ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QKKBREBZMUFUDS-UHFFFAOYSA-N
M.W :	219.67	Pubchem ID :	76010
Synonyms :

Calculated chemistry of [ 2770-11-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.37
TPSA :	35.25 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	3.22
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	3.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0541 mg/ml ; 0.000246 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.0698 mg/ml ; 0.000318 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.92
Solubility :	0.00265 mg/ml ; 0.0000121 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Safety of [ 2770-11-8 ]

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

Application In Synthesis of [ 2770-11-8 ]

* 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 [ 2770-11-8 ]

[ 2770-11-8 ] Synthesis Path-Downstream 1~2

1
[ 2770-11-8 ]
[ 5234-26-4 ]
C₂₂H₁₉ClN₂O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		A solution of 2-(4-chloro-phenoxy)-phenylamine (298 mg, 1.4 mmol), N-(2-acetyl- phenyl)-acetamide, (200 mg, 1.13 mmol) and chlorotriisopropoxytitanium IV (0.53 ml, 2.26 mmol) in toluene (15 ml) was stirred at r.t. for 4 days. NaHCO3 was added and the mixture was extracted repeatedly with EtOAc, dried (MgSO4) and evaporated to dryness. The residue was re-dissolved in THF (20 ml) and cooled to 0 C, to this was added succinic acid (270 mg, 2.26 mmol) and borane (IM in THF, 2.3 ml, 2.26 mmol). The reaction was slowly warmed to r.t. and stirred for 8 h. NaHCO3 was added and the volatile solvents removed in vacuo, the mixture was then extracted with EtOAc and dried (MgSO4). The crude material was purified by flash chromatography (0-100 % DCM in hexane) to yield the product, 79 mg, 19 % yield. LCMS: tr= 1.42 min (95 % MeOH in water), m/z M-H 365.33, HPLC: U= 4.49 min (90 % ACN in water), 97 %,1H NMR (CDCl3, 270 MHz,): δ 1.17 (3H, X, J = 12 Hz, CH3CH2), 1.56 (3H, d, J = 6.7 Hz, CH3CH), 3.10 (2H, q, J= 14.1 Hz, CH2), 4.22 (IH, d, J= 6.0 Hz, NH), 4.53 (IH, q, J = 13.3 Hz, CH), 4.59 (IH, br.s, NH), 6.66-6.93 (7H, m, ArH), 7.01 (IH, td, J= 7.9, 1.5 Hz, ArH), 7.16-7.31 (4H, m, ArH).13C NMR (CDCl3, 68 MHz): 14.9, 19.9 (CH3), 38.1 (CH2), 50.9 (CH), 111.1, 113.6, 117.0, 118.0, 118.6, 119.5, 125.5, 126.5 (ArCH), 128.6, 127.8 (ArC), 128.3, 129.7 (ArCH), 13.7, 143.3, 146.7, 156.4 (ArC).HRMS: Calcd for C22H23ClN2O (M+Na)+ 389.1386, found (M+Na)+ 389.1391.

Reference： [1]Patent: WO2009/66072,2009,A2 .Location in patent: Page/Page column 92

2
[ 2770-11-8 ]
[ 5234-26-4 ]
[ 1158909-84-2 ]

Yield	Reaction Conditions	Operation in experiment
19%		A solution of 2-(4-chloro-phenoxy)-phenylamine (298 mg, 1.4 mmol), N-(2-acetylphenyl)-acetamide, (200 mg, 1.13 mmol) and chloro-tri-isopropoxy-titanium IV (0.53 mL,2.26 mmol) in toluene (15 mL) was stirred at ambient temperature for 4 days. NaHCO3was added and the mixture was extracted with EtOAc, dried (MgSO4) and evaporated todryness. The residue was redissolved in THF (20 mL) and cooled to 0 C, succinic acid(270 mg, 2.26 mmol) and borane (1M in THF, 2.3 mL, 2.26 mmol) were added. The reactionwas slowly warmed to r.t. and stirred for 8h. NaHCO3 was added, and the volatile solventsremoved in vacuo; the mixture was then extracted with EtOAc and dried (MgSO4). Thecrude material was purified by flash chromatography (0-100% DCM in hexane) to yield theproduct as an oil, 79 mg, 19% yield. LCMS: tr = 1.42 min (95% MeOH in water), m/z M-H365.33, HPLC: tr = 4.49 min (90% acetonitrile in water), 97%, 1H NMR (CDCl3, 270 MHz): 1.17 (3H, t, J = 7.2 Hz, CH3CH2), 1.56 (3H, d, J = 6.7 Hz, CH3CH), 3.10 (2H, q, J = 14.1 Hz,CH2), 4.22 (1H, d, J = 6.0 Hz, NH), 4.53 (1H, q, J = 13.3 Hz, CH), 4.59 (1H, br.s, NH),6.66-6.93 (7H, m, ArH), 7.01 (1H, td, J = 7.9, 1.5 Hz, ArH), 7.16-7.31 (4H, m, ArH). 13C NMR(CDCl3, 68 MHz): 14.9, 19.9 (CH3), 38.1 (CH2), 50.9 (CH), 111.1, 113.6, 117.0, 118.0, 118.6,119.5, 125.5, 126.5 (ArCH), 128.6, 127.8 (ArC), 128.3, 129.7 (ArCH), 13.7, 143.3, 146.7, 156.4(ArC). HRMS: Calcd. for C22H23ClN2O (M + Na)+ 389.1386, found (M + Na)+ 389.1391.

Reference： [1]Molecules,2021,vol. 26

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Technical Information

? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? 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 ? Nomenclature of Ethers ? Petasis Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Ethers ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Ethers ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Ugi Reaction ? Vilsmeier-Haack Reaction

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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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