[ CAS No. 456-42-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

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

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Structure of 456-42-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 456-42-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 456-42-8 ]

SDS Specification

Alternatived Products of [ 456-42-8 ]

Product Details of [ 456-42-8 ]

CAS No. :	456-42-8	MDL No. :	MFCD00000904
Formula :	C₇H₆ClF	Boiling Point :	-
Linear Structure Formula :	C₆H₄(F)CH₂Cl	InChI Key :	XBDXMDVEZLOGMC-UHFFFAOYSA-N
M.W :	144.57	Pubchem ID :	9974
Synonyms :

Calculated chemistry of [ 456-42-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.16
TPSA :	0.0 ?2

Pharmacokinetics

GI absorption :	Low
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) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.77
Log Po/w (WLOGP) :	2.83
Log Po/w (MLOGP) :	3.37
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.178 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.543 mg/ml ; 0.00375 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.0306 mg/ml ; 0.000212 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 456-42-8 ]

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P233-P241-P242-P264-P280-P301+P330+P331-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403+P235-P501	UN#:	2920
Hazard Statements:	H225-H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 456-42-8 ]

* 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.

Upstream synthesis route of [ 456-42-8 ]
Downstream synthetic route of [ 456-42-8 ]

[ 456-42-8 ] Synthesis Path-Upstream 1~1

1
[ 456-42-8 ]
[ 133865-89-1 ]

Reference： [1] Patent: CN106565520, 2017, A,
[2] Patent: CN106220525, 2016, A,
[3] Patent: WO2007/147491, 2007, A1,
[4] Patent: WO2007/147491, 2007, A1,
[5] Patent: WO2007/147491, 2007, A1,

[ 456-42-8 ] Synthesis Path-Downstream 1~8

1
[ 56-40-6 ]
[ 456-42-8 ]
[ 19883-77-3 ]

Reference： [1]Bulletin of the Academy of Sciences of the USSR Division of Chemical Science,1990,vol. 39,p. 1479 - 1485
Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1990,p. 1630 - 1636

2
[ 456-42-8 ]
[ 456-88-2 ]

Reference： [1]Organic and Biomolecular Chemistry,2004,vol. 2,p. 2684 - 2691

3
[ 456-42-8 ]
[ 171178-47-5 ]
[ 602167-17-9 ]

Yield	Reaction Conditions	Operation in experiment
	With caesium carbonate; In DMF (N,N-dimethyl-formamide); at 20℃;	The starting material, <strong>[171178-47-5]6-chloro-3H-pyrido[3,4-d]pyrimidin-4one</strong> (710 mg, 3.92 mmol, prepared according to J. Chem. Soc., Perkin Trans. 1996, 1, 2221) is dissolved in DMF (20 ml). Cs2CO3 (1.66 g, 5.1 mmol) and 3-flurobenzylchloride (737 mg, 5.1 mmol) are added subsequently. The reaction is stirred at room temperature overnight, poured into water. After extraction with CH2Cl2, the organic layer is washed with H2O and brine, dried (Na2SO4) and filtered. After removal of the solvents, the residue is purified via a flash chromatography to give the product as a white solid. [00494] MS (APCI), M/z 290.0 (M+1). [00495] N.M.R (CDCl3) 1H delta(ppm) 8.92 (s, 1H), 8.10 (d, J=9.6 Hz, 2H), 7.0-7.4 (m, 5H). 5.17 (m, 2H).

Reference： [1]Patent: US6747147,2004,B2 .Location in patent: Page column 44

4
[ 129150-68-1 ]
[ 456-42-8 ]
[ 942302-87-6 ]

Yield	Reaction Conditions	Operation in experiment
86%	With potassium carbonate; potassium iodide; In N,N-dimethyl-formamide; at 20 - 50℃;	Step C [2-[3-(3-Fluoro-benzyloxy)-phenyl]-ethyl]-carbamic acid terr-butyl ester; 2.87 g (19.8 mmol) of l-chloromethyl-3-fluoro-benzene in 5 ml of dry dimethylformamide were added to a suspension of 4.66 g (19.6 mmol) of [2-(3-hydroxy-phenyl)-ethyl]-carbamic acid tert-butyl ester, 4 g of K2CO3 and 0.3 g of potassium iodide in 50 ml of dry dimethylformamide. The reaction was first stirred at room temperature overnight, then was heated up to 50 0C for 6 hours. After evaporation of the solvent, water was added to the residue and the product was extracted with ethyl acetate. 7 g of crude oil were obtained. Purification by flash chromatography using a mixture of ethyl acetate/hexane (1 :9 - * 2:8 gradient) gave 5.9 g (86% yield) of the title product as a colourless oil. 1H-NMR CDCl3: 7.40-6.68 (m, 8H); 5.05 (s, 2H); 4.53 (bs, IH); 3.44-3.30 (m, 2H); 2.77 (t, 2H); 1.44 (s, 9H).

Reference： [1]Patent: WO2007/71311,2007,A1 .Location in patent: Page/Page column 55-56

5
Ni(II)-(S)-2-CBPB-Gly [ No CAS ]
[ 456-42-8 ]
[ 19883-77-3 ]

Reference： [1]Synthetic Communications,2011,vol. 41,p. 493 - 506

6
Ni(II)-(S)-3,4-DMBPB-Gly [ No CAS ]
[ 456-42-8 ]
[ 19883-77-3 ]

Reference： [1]Synthetic Communications,2011,vol. 41,p. 493 - 506

7
[ 6374-91-0 ]
[ 456-42-8 ]
[ 1379453-16-3 ]

Reference： [1]ACS Chemical Biology,2014,vol. 9,p. 1015 - 1024

8
[ 456-42-8 ]
[ 436-77-1 ]
C₄₄H₄₅FN₂O₆*2ClH [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
6.5 g		Weighing 6.10g of <strong>[436-77-1]fangchinoline</strong>,0.33 g of sodium oxide was dissolved in 100 mL of tetrahydrofuran in a 500 mL three-necked flask.Then add 1.60g of m-fluorobenzyl chloride,Stir and mix together to heat to boiling,And the reaction was stirred for 4.0 h. TLC detects all reactions of <strong>[436-77-1]fangchinoline</strong>,The solvent was distilled off under reduced pressure and cooled to room temperature.10% hydrochloric acid neutralized to neutral,Treated with 500g of 5A molecular sieve adsorption resin,After washing with water, elute with absolute ethanol.The TLC tracks the separation and purification process of the reaction and the product, and collects the ethanol fraction.Ethanol was distilled off under reduced pressure to give a solid, and the solid was dried at 60 C for 4 h.That is, 6.50 g of a product as a pale yellow powder.

Reference： [1]Patent: CN109776553,2019,A .Location in patent: Paragraph 0083; 0084

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? 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 ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Vilsmeier-Haack Reaction

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[ CAS No. 456-42-8 ] {[proInfo.proName]}

Quality Control of [ 456-42-8 ]

Related Doc. of [ 456-42-8 ]

Product Details of [ 456-42-8 ]

Calculated chemistry of [ 456-42-8 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 456-42-8 ]

Application In Synthesis of [ 456-42-8 ]

[ 456-42-8 ] Synthesis Path-Upstream 1~1

[ 456-42-8 ] Synthesis Path-Downstream 1~8

Technical Information

Related Functional Groups of [ 456-42-8 ]

Fluorinated Building Blocks

Aryls

Chlorides

Benzyl Chlorides

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 456-42-8 ]