[ CAS No. 19094-48-5 ] {[proInfo.proName]}

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2D 3D

Structure of 19094-48-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 19094-48-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 19094-48-5 ]

SDS Specification

Alternatived Products of [ 19094-48-5 ]

Product Details of [ 19094-48-5 ]

CAS No. :	19094-48-5	MDL No. :	MFCD00463860
Formula :	C₇H₄I₂O₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FHTJRJBWLBXVPO-UHFFFAOYSA-N
M.W :	373.91	Pubchem ID :	98577
Synonyms :

Calculated chemistry of [ 19094-48-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.84
TPSA :	37.3 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	3.38
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.0221 mg/ml ; 0.0000591 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.19
Solubility :	0.242 mg/ml ; 0.000648 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.0909 mg/ml ; 0.000243 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Safety of [ 19094-48-5 ]

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

Application In Synthesis of [ 19094-48-5 ]

* 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 [ 19094-48-5 ]
Downstream synthetic route of [ 19094-48-5 ]

[ 19094-48-5 ] Synthesis Path-Upstream 1~1

1
[ 19094-48-5 ]
[ 53279-79-1 ]

Reference： [1] Tetrahedron, 2001, vol. 57, # 44, p. 9055 - 9065
[2] Carbohydrate Research, 2001, vol. 332, # 2, p. 215 - 219
[3] New Journal of Chemistry, 2011, vol. 35, # 10, p. 2130 - 2135

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Arndt-Eistert Homologation ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Friedel-Crafts Reaction ? General Reactivity ? Hiyama Cross-Coupling Reaction ? Hunsdiecker-Borodin Reaction ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Passerini Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Reactions of Dihalides ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Ugi Reaction ? Vilsmeier-Haack Reaction

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