[ CAS No. 25245-29-8 ] {[proInfo.proName]}

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2D 3D

Structure of 25245-29-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 25245-29-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 25245-29-8 ]

SDS Specification

Alternatived Products of [ 25245-29-8 ]

Product Details of [ 25245-29-8 ]

CAS No. :	25245-29-8	MDL No. :	MFCD01318153
Formula :	C₉H₁₁IO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IWPMQXOVTMABLF-UHFFFAOYSA-N
M.W :	294.09	Pubchem ID :	298133
Synonyms :

Calculated chemistry of [ 25245-29-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.64
TPSA :	27.69 ?2

Pharmacokinetics

GI absorption :	High
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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.215 mg/ml ; 0.000731 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	1.4 mg/ml ; 0.00476 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0558 mg/ml ; 0.00019 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.63

Safety of [ 25245-29-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 25245-29-8 ]

* 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 [ 25245-29-8 ]

[ 25245-29-8 ] Synthesis Path-Downstream 1~4

1
[ 25245-29-8 ]
[ 172732-52-4 ]
[ 1433967-23-7 ]

Reference： [1]Organic Letters,2013,vol. 15,p. 2742 - 2745

2
[ 25245-29-8 ]
[ 172732-52-4 ]
[ 1309254-14-5 ]

Reference： [1]Organic Letters,2013,vol. 15,p. 2742 - 2745

3
[ 25245-29-8 ]
[ 381-98-6 ]
(E)-2-(trifluoromethyl)-3-(3,4,5-trimethoxyphenyl)acrylic acid [ No CAS ]
(Z)-2-(trifluoromethyl)-3-(3,4,5-trimethoxyphenyl)acrylic acid [ No CAS ]

Reference： [1]Advanced synthesis and catalysis,2020,vol. 362,p. 949 - 954

4
[ 25245-29-8 ]
[ 381-98-6 ]
[ 75-03-6 ]
ethyl (E)-2-(trifluoromethyl)-3-(3,4,5-trimethoxyphenyl)acrylate [ No CAS ]
ethyl (Z)-2-(trifluoromethyl)-3-(3,4,5-trimethoxyphenyl)acrylate [ No CAS ]

Reference： [1]Advanced synthesis and catalysis,2020,vol. 362,p. 949 - 954

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Technical Information

? Acidity of Phenols ? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Chan-Lam Coupling Reaction ? Electrophilic Substitution of the Phenol Aromatic Ring ? Etherification Reaction of Phenolic Hydroxyl Group ? Friedel-Crafts Reaction ? General Reactivity ? Halogenation of Phenols ? Hiyama Cross-Coupling Reaction ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Nomenclature of Ethers ? Oxidation of Phenols ? Pechmann Coumarin Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Ethers ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reactions of Ethers ? Reimer-Tiemann Reaction ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Vilsmeier-Haack Reaction

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[ 25245-29-8 ]

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