[ CAS No. 13194-69-9 ] {[proInfo.proName]}

Name: 13194-69-9|2-Iodo-5-methylaniline|98%
Brand: Ambeed
SKU: A207369
Price: 5.0 USD
Availability: InStock
Rating: 99 (30 reviews)

,{[proInfo.pro_purity]}

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

DV 2D 3D

3d Animation Molecule Structure of 13194-69-9

Structure of 13194-69-9 * Storage: {[proInfo.prStorage]}

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 13194-69-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 13194-69-9 ]

SDS Specification

Alternatived Products of [ 13194-69-9 ]

Product Details of [ 13194-69-9 ]

CAS No. :	13194-69-9	MDL No. :	MFCD00833395
Formula :	C₇H₈IN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KXPBTNCFONSVIA-UHFFFAOYSA-N
M.W :	233.05	Pubchem ID :	2736659
Synonyms :

Calculated chemistry of [ 13194-69-9 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.53
TPSA :	26.02 Å²

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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.179 mg/ml ; 0.000769 mol/l
Class :	Soluble
Log S (Ali) :	-2.3
Solubility :	1.17 mg/ml ; 0.00504 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.0965 mg/ml ; 0.000414 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

Safety of [ 13194-69-9 ]

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 [ 13194-69-9 ]

* 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 [ 13194-69-9 ]
Downstream synthetic route of [ 13194-69-9 ]

[ 13194-69-9 ] Synthesis Path-Upstream 1~7

1
[ 13194-69-9 ]
[ 17356-08-0 ]
[ 14779-17-0 ]

Reference： [1] Chemistry Letters, 1986, p. 265 - 266

2
[ 13194-69-9 ]
[ 140-89-6 ]
[ 21303-50-4 ]

Yield	Reaction Conditions	Operation in experiment
73%	With iron(III) trifluoride; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl In N,N-dimethyl-formamide at 110℃; for 8 h; Inert atmosphere; Sealed tube	General procedure: A 25 mL reaction tube was charged with 2-haloaniline 1 (0.6 mmol), potassium o-ethyldithiocarbonate 2 (1.8 mmol), FeF3 (0.06 mmol), 2,2’-bis(diphenylphosphino)-1,1’-binaphthyl (0.03 mmol) and DMF (4 mL). The reaction vessel was flushed with argon for three times and sealed. Then the mixture was stirred electromagnetically in an oil bath at 110 for 3 - 21 hours. The reaction process was monitored by TLC on silica gel. After the reaction was completed, the reaction mixture was cooled to room temperature, then 4 mL HCl (3mol/L) was added and stirred for 30 minutes. Then the reaction mixture solution was extracted by ethyl acetate (3*20 mL). Subsequently, the combined organic solution were dried by anhydrous sodium sulfate and the target product was purified by silica gel colum chromatography (eluent: petroleum ether / ethylacetate) to give the corresponding pure product 3.

Reference： [1] Synthetic Communications, 2015, vol. 45, # 20, p. 2378 - 2385

3
[ 108-44-1 ]
[ 13194-69-9 ]

Reference： [1] Molecules, 2002, vol. 7, # 12, p. 867 - 870
[2] Organic Letters, 2013, vol. 15, # 4, p. 848 - 851
[3] Organic Letters, 2017, vol. 19, # 17, p. 4484 - 4487

4
[ 5326-39-6 ]
[ 13194-69-9 ]

Reference： [1] Angewandte Chemie - International Edition, 2011, vol. 50, # 32, p. 7354 - 7358
[2] American Chemical Journal, 1910, vol. 44, p. 131[3] Chem. Zentralbl., 1910, vol. 81, # II, p. 877
[4] Journal of the Chemical Society, 1926, p. 2038
[5] Chemische Berichte, 1906, vol. 39, p. 269
[6] Collection of Czechoslovak Chemical Communications, 1979, vol. 44, # 9, p. 2677 - 2688
[7] Advanced Synthesis and Catalysis, 2010, vol. 352, # 18, p. 3355 - 3363
[8] Journal of Organic Chemistry, 2012, vol. 77, # 9, p. 4420 - 4424

5
[ 142-71-2 ]
[ 64-19-7 ]
[ 108-44-1 ]
[ 13194-69-9 ]
[ 52164-28-0 ]

Yield	Reaction Conditions	Operation in experiment
35%	at 120℃; for 12.5 h;	A typical procedure was followed for one-pot synthesis of substituted 2-iodoaniline and 2-iodoacetanilide from substituted aniline. A mixture of 5 g of substituted aniline 1–6 shown inTable 1, granulated iodine (1 mol. equiv.) and copper(II) acetate(1 mol. equiv.) were stirred in 50 mL of glacial acetic for 30 min.The reaction mixture was refluxed for 12 h with constant stirring at 120 C. Then the reaction mixture was allowed to cool at room temperature. The precipitate of copper(I) iodide was removed byfiltration and the filtrate was poured into water and extracted with chloroform (3 50 mL). The combined chloroform extracts were washed with sodium hydrogen carbonate solution, sodium thiosulfate solution, distilled water and dried with anhydrous sodium sulfate.A crude semi-solid mass was obtained after removal of solvent. The crude product was purified by column chromatographyon silica gel using n-hexane/ethyl acetate as eluant (4:1) and compounds 7–24 were isolated.

Reference： [1] Journal of Molecular Structure, 2013, vol. 1054-1055, p. 367 - 374

6
[ 89-62-3 ]
[ 13194-69-9 ]

Reference： [1] Chemische Berichte, 1906, vol. 39, p. 269
[2] Angewandte Chemie - International Edition, 2011, vol. 50, # 32, p. 7354 - 7358

7
[ 7732-18-5 ]
[ 13194-69-9 ]
[ 144-62-7 ]

Reference： [1] Chemische Berichte, 1906, vol. 39, p. 269

Same Skeleton Products

Related Products

Historical Records

Related Functional Groups of
[ 13194-69-9 ]

Aryls

[ 29289-13-2 ]

2-Iodo-4-methylaniline

Similarity: 0.95

[ 83863-33-6 ]

5-Iodo-2-methylaniline

Similarity: 0.85

[ 117832-15-2 ]

4-Iodo-3,5-dimethylaniline

Similarity: 0.84

[ 13194-68-8 ]

4-Iodo-2-methylaniline

Similarity: 0.83

[ 35944-64-0 ]

3-Iodo-4-methylaniline

Similarity: 0.81

Amines