[ CAS No. 2243-42-7 ] {[proInfo.proName]}

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2D 3D

Structure of 2243-42-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2243-42-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2243-42-7 ]

SDS Specification

Alternatived Products of [ 2243-42-7 ]

Product Details of [ 2243-42-7 ]

CAS No. :	2243-42-7	MDL No. :	MFCD00002429
Formula :	C₁₃H₁₀O₃	Boiling Point :	No data available
Linear Structure Formula :	C₆H₄(COOH)OC₆H₅	InChI Key :	PKRSYEPBQPFNRB-UHFFFAOYSA-N
M.W :	214.22	Pubchem ID :	75237
Synonyms :

Calculated chemistry of [ 2243-42-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.92
TPSA :	46.53 ?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) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	2.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0702 mg/ml ; 0.000328 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.0376 mg/ml ; 0.000176 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.0198 mg/ml ; 0.0000923 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Safety of [ 2243-42-7 ]

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

Application In Synthesis of [ 2243-42-7 ]

* 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 [ 2243-42-7 ]
Downstream synthetic route of [ 2243-42-7 ]

[ 2243-42-7 ] Synthesis Path-Upstream 1~1

1
[ 2243-42-7 ]
[ 875664-25-8 ]

Reference： [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 44, p. 13809 - 13813[2] Angew. Chem., 2017, vol. 129, # 44, p. 13997 - 14001,5

Yield	Reaction Conditions	Operation in experiment
32%	In dichloromethane; at 0 - 20℃;	EXAMPLE 13 2-Phenoxy-benzoic acid 3,5-bis-trifluoromethyl-benzyl ester To a solution of 118 mg (0.55 mmol) 2-phenoxybenzoic acid and 122 mg (0.50 mmol) 3,5 bis(trifluoromethyl)benzyl alcohol in 1.5 ml dichloromethane at 0 C. was added a solution of 124 mg (0.60 mmol) 1,3-dicyclohexylcarbodiimide and 7 mg (0.06 mmol) 4-dimethylaminopyridine in 1 ml dichloromethane.. The ice bath was removed and stirring was continued at room temperature overnight.. The solvent was removed in vacuo and the residue re-dissolved in diethyl ether, filtered and evaporated.. The residue was purified by flash chromatography to give 70 mg (32%) of the title compound as white crystals. MS m/e (%): 440 (M+, 51), 347 (39), 227 (36), 197 (100).

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Isomers

Technical Information

? Arndt-Eistert Homologation ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Friedel-Crafts Reaction ? Hunsdiecker-Borodin Reaction ? Hydrogenolysis of Benzyl Ether ? Nomenclature of Ethers ? Passerini Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Carboxylic Acids ? Preparation of Ethers ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Reactions of Ethers ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Ugi Reaction ? Vilsmeier-Haack Reaction

Historical Records

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[ 2243-42-7 ]

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P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
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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.
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[ CAS No. 2243-42-7 ] {[proInfo.proName]}

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