[ CAS No. 1542-34-3 ]

Name: 1542-34-3|3,5-Difluoro-4-iodoaniline|95%
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Quality Control of [ 1542-34-3 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 1542-34-3 ]

CAS No. :	1542-34-3	MDL No. :	MFCD07774190
Formula :	C₆H₄F₂IN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CHXXMQJPYOKYSB-UHFFFAOYSA-N
M.W :	255.00 g/mol	Pubchem ID :	12982461
Synonyms :

Calculated chemistry of [ 1542-34-3 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.48
TPSA :	26.02 Å²

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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	3.26
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	2.59

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.168 mg/ml ; 0.000658 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	1.38 mg/ml ; 0.00541 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0717 mg/ml ; 0.000281 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.97

Safety of [ 1542-34-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1542-34-3 ]

* 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 [ 1542-34-3 ]
Downstream synthetic route of [ 1542-34-3 ]

[ 1542-34-3 ] Synthesis Path-Upstream 1~1

1
[ 372-39-4 ]
[ 1542-34-3 ]

Reference： [1] Journal of Fluorine Chemistry, 2003, vol. 124, # 1, p. 39 - 43
[2] Synthetic Communications, 2009, vol. 39, # 6, p. 1100 - 1108
[3] Journal of Organic Chemistry, 1961, vol. 26, p. 3351 - 3356

[ 1542-34-3 ] Synthesis Path-Downstream 1~53

1
[ 1542-34-3 ]
[ 151-50-8 ]
[ 658-06-0 ]

Reference： [1]Journal of Organic Chemistry,1961,vol. 26,p. 3351 - 3356

2
[ 372-39-4 ]
[ 1542-34-3 ]

Reference： [1]Journal of Fluorine Chemistry,2003,vol. 124,p. 39 - 43
[2]Synthetic Communications,2009,vol. 39,p. 1100 - 1108
[3]Journal of Organic Chemistry,1961,vol. 26,p. 3351 - 3356

3
[ 1542-34-3 ]
[ 108-24-7 ]
[ 709-73-9 ]

Reference： [1]Journal of Organic Chemistry,1961,vol. 26,p. 3351 - 3356

4
[ 1542-34-3 ]
[ 13527-91-8 ]
2-chloro-3,5-difluoro-4-iodoaniline [ No CAS ]
2,6-dichloro-3,5-difluoro-4-iodoaniline [ No CAS ]
2,4-dichloro-3,5-difluoro-6-iodoaniline [ No CAS ]

Reference： [1]Journal of Fluorine Chemistry,2003,vol. 124,p. 39 - 43

5
[ 1542-34-3 ]
[ 679836-59-0 ]

Reference： [1]Journal of Fluorine Chemistry,2003,vol. 124,p. 39 - 43

6
[ 1542-34-3 ]
2,6-dibromo-3,5-difluoro-4-iodoaniline [ No CAS ]

Reference： [1]Journal of Fluorine Chemistry,2003,vol. 124,p. 39 - 43

7
[ 1542-34-3 ]
N-<3.5-Difluor-4-jod-benzoyl>-L-glutaminsaeure [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1961,vol. 26,p. 3351 - 3356

8
[ 1542-34-3 ]
2-chloro-3,5-difluoro-4-iodoaniline [ No CAS ]

Reference： [1]Synthetic Communications,2009,vol. 39,p. 1100 - 1108

9
[ 1542-34-3 ]
[ 102-92-1 ]
4-iodo-3,5-difluoroanilide of cinnamic acid [ No CAS ]

Reference： [1]Tetrahedron Letters,2009,vol. 50,p. 5245 - 5247

10
[ 62281-07-6 ]
[ 1542-34-3 ]
[ 4885-93-2 ]
[ 299962-88-2 ]
C₅₂H₅₁F₂IN₆O₄S₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
10%		Under ambient conditions, a solution of 3 (500 mg, 0.86 mmol) and sodium 1,1-dicyanoethene-2,2-dithiolate (480 mg, 2.57 mmol) in DMF (25 mL) was stirred at 55 C for 1 hour. Then 2-decyltetradecylamine (394 mg, 1.11 mmol) and 3,5-difluoroiodoaniline[2] (371 mg, 1.46 mmol) were added to the reaction mixture. The resulting purple black solution was stirred at 55 C for 12 hours, and water (200 mL) was added to quench the reaction. The product was extracted with CH2Cl2 (3 × 50 mL), and the combined organic solution was washed with water, brine, and dried over anhydrous MgSO4. After removing the solvent under reduced pressure, the crude product was purified by silica gel column chromatography with CH2Cl2 as eluent. Compound 1 was obtained as a purple red solid (yield: 10 %).

Reference： [1]Chinese Chemical Letters,2018,vol. 29,p. 423 - 428

11
[ 1542-34-3 ]
2C₅₂H₅₁F₂IN₆O₄S₄*C₁₀H₈N₂ [ No CAS ]

Reference： [1]Chinese Chemical Letters,2018,vol. 29,p. 423 - 428

12
[ 1542-34-3 ]
4-[2-[4-[[2-[[3-[[2,2-dimethyl-4-(methylcarbamothioyl)piperazin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carbonyl]amino]-2,6-difluoro-phenyl]ethyl]benzoic acid [ No CAS ]