[ CAS No. 88-05-1 ] {[proInfo.proName]}

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

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2D 3D

Structure of 88-05-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 88-05-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 88-05-1 ]

SDS Specification

Alternatived Products of [ 88-05-1 ]

Product Details of [ 88-05-1 ]

CAS No. :	88-05-1	MDL No. :	MFCD00007740
Formula :	C₉H₁₃N	Boiling Point :	-
Linear Structure Formula :	NH₂C₆H₂(CH₃)₃	InChI Key :	KWVPRPSXBZNOHS-UHFFFAOYSA-N
M.W :	135.21	Pubchem ID :	6913
Synonyms :

Calculated chemistry of [ 88-05-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.74
TPSA :	26.02 ?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) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	2.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.347 mg/ml ; 0.00257 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.413 mg/ml ; 0.00305 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.0918 mg/ml ; 0.000679 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 88-05-1 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P260-P270-P202-P201-P271-P264-P280-P284-P308+P313-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P310-P403+P233-P405	UN#:	2810
Hazard Statements:	H330-H311-H302-H315-H319-H341	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 88-05-1 ]

* 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 [ 88-05-1 ]

[ 88-05-1 ] Synthesis Path-Downstream 1~15

1
[ 56222-36-7 ]
[ 613-73-0 ]
[ 3029-30-9 ]
[ 88-05-1 ]

Reference： [1]Liebigs Annalen der Chemie,1980,p. 1583 - 1596

2
[ 88-05-1 ]
[ 302964-20-1 ]
[ 302957-97-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 4007 - 4010
[2]Journal of Medicinal Chemistry,2006,vol. 49,p. 6819 - 6832

3
[ 32596-43-3 ]
[ 88-05-1 ]
2,6-diformyl-4-chloro-phenoxy bis(2,4,6-trimethylanil) [ No CAS ]

Reference： [1]Australian Journal of Chemistry,2003,vol. 56,p. 703 - 706

4
[ 5683-31-8 ]
[ 88-05-1 ]
3-trimethylsilanyl-propynoic acid (2,4,6-trimethyl-phenyl)-amide [ No CAS ]

Reference： [1]Tetrahedron Letters,2004,vol. 45,p. 5387 - 5390

5
[ 54221-96-4 ]
[ 88-05-1 ]
[ 861404-03-7 ]

Reference： [1]Tetrahedron,2005,vol. 61,p. 6207 - 6217
[2]Inorganic Chemistry,2015,vol. 54,p. 7742 - 7752

6
[ 34374-88-4 ]
[ 88-05-1 ]
2,4,6-tris((mesitylamino)methylene)cyclohexane-1,3,5-trione [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2006,vol. 128,p. 10986 - 10987

7
[ 18740-39-1 ]
[ 88-05-1 ]
[ 1024603-83-5 ]

Yield	Reaction Conditions	Operation in experiment
36%	With trifluoroacetic acid; In trifluoroethanol; at 90℃; for 48h;	To a solution of 2,4-dichlorothieno[2,3-phiyrimidine (805 mg, 3.94 mmol), TFA (0.91 mL, 11.82 piunol) in TFE (1 1 mL) was added 2,4,6-trimethylaniline (0.15 mg, 1.1 mmol) in a sealed tube. The reaction was stirred at 90 0C for 2 d. Reaction mixture was diluted with CH2Cl2 and washed with saturated NaHCO3 (3 x 20 mL). The combined organic layers were washed with brine, dried over Na2SO4, filtered and concentrated in vacuo. The crude product was purified by HPLC to afford the product as a white solid (43.4 mg, 36percent):1H NMR (DMSO, 300 MHz) delta 2.08 (s, 6H), 2.27 (s, 3H), 6.97 (s, 2H), 7.69 (d, J = 6.0 Hz, IH), 7.78 (d, J = 6.0Hz, IH), 9.68 (s, IH).

Reference： [1]Patent: WO2008/58285,2008,A2 .Location in patent: Page/Page column 47

8
[ 89-93-0 ]
[ 2620-50-0 ]
[ 6068-70-8 ]
[ 5824-40-8 ]
[ 33166-49-3 ]
[ 51586-20-0 ]
[ 100-81-2 ]
[ 108-44-1 ]
[ 618-36-0 ]
[ 95-68-1 ]
[ 87-62-7 ]
[ 88-05-1 ]
[ 95-53-4 ]
[ 91-00-9 ]
2,2,2-triphenyl-N-m-tolyl-acetamide [ No CAS ]
2,2,2-triphenyl-N-(1-phenyl-ethyl)-acetamide [ No CAS ]
2,2,2-triphenyl-N-o-tolyl-acetamide [ No CAS ]
N-(3-methyl-benzyl)-2,2,2-triphenyl-acetamide [ No CAS ]
3,3,3-triphenyl-N-o-tolyl-propionamide [ No CAS ]
3,3,3-triphenyl-N-m-tolyl-propionamide [ No CAS ]
N-(2-methyl-benzyl)-2,2,2-triphenyl-acetamide [ No CAS ]
3,3,3-triphenyl-N-(1-phenyl-ethyl)-propionamide [ No CAS ]
N-(2,6-dimethyl-phenyl)-2,2,2-triphenyl-acetamide [ No CAS ]
N-(2,4-dimethyl-phenyl)-2,2,2-triphenyl-acetamide [ No CAS ]
N-(2,3-dimethyl-benzyl)-2,2,2-triphenyl-acetamide [ No CAS ]
N-(3-methyl-benzyl)-3,3,3-triphenyl-propionamide [ No CAS ]
N-(2,4-dimethyl-phenyl)-3,3,3-triphenyl-propionamide [ No CAS ]
N-(2-methyl-benzyl)-3,3,3-triphenyl-propionamide [ No CAS ]
N-benzhydryl-2,2,2-triphenyl-acetamide [ No CAS ]
N-(2,6-dimethyl-phenyl)-3,3,3-triphenyl-propionamide [ No CAS ]
2,2,2-triphenyl-N-(2,4,6-trimethyl-phenyl)-acetamide [ No CAS ]
N-(2,3-dimethyl-benzyl)-3,3,3-triphenyl-propionamide [ No CAS ]
N-benzo[1,3]dioxol-5-ylmethyl-2,2,2-triphenyl-acetamide [ No CAS ]
3,3,3-triphenyl-N-(2,4,6-trimethyl-phenyl)-propionamide [ No CAS ]
N-benzhydryl-3,3,3-triphenyl-propionamide [ No CAS ]
N-benzo[1,3]dioxol-5-ylmethyl-3,3,3-triphenyl-propionamide [ No CAS ]
C₃₉H₃₁NO [ No CAS ]
N-triphenylmethyl-3,3',3''-triphenylpropanamide [ No CAS ]

Reference： [1]Patent: WO2005/44191,2005,A2 .Location in patent: Figure 13

9
[ 32596-43-3 ]
[ 88-05-1 ]
[ 873804-54-7 ]

Reference： [1]Dalton Transactions,2011,vol. 40,p. 10975 - 10982
[2]Journal of Organometallic Chemistry,2012,vol. 716,p. 222 - 229

10
[ 82632-80-2 ]
[ 88-05-1 ]
[ 1448428-21-4 ]

Reference： [1]Chemical Communications,2013,vol. 49,p. 7258 - 7260

11
[ 108-67-8 ]
[ 527-60-6 ]
[ 22445-42-7 ]
[ 5779-95-3 ]
[ 27129-87-9 ]
[ 88-05-1 ]

Reference： [1]Catalysis science and technology,2014,vol. 4,p. 3108 - 3119

12
[ 652-12-0 ]
[ 88-05-1 ]
4,5,6,7-tetrafluoro-2-mesitylisoindoline-1,3-dione [ No CAS ]

Reference： [1]Chemistry - A European Journal,2015,vol. 21,p. 1666 - 1672

13
[ 50-00-0 ]
[ 131543-46-9 ]
[ 24629-25-2 ]
[ 88-05-1 ]
3-((2S,3S)-1-hydroxy-3-methylpentan-2-yl)-1-mesityl-1H-imidazol-3-ium chloride [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2018,vol. 140,p. 4144 - 4149

14
[ 24629-25-2 ]
[ 88-05-1 ]
(1-((2S,3S)-1-hydroxy-3-methylpentan-2-yl)-3-mesityl-1,3-dihydro-2H-imidazol-2-ylidene)gold(I) chloride [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2018,vol. 140,p. 4144 - 4149

15
[ 53137-27-2 ]
[ 931-53-3 ]
[ 100-52-7 ]
[ 88-05-1 ]
N-(2-(cyclohexylamino)-2-oxo-1-phenylethyl)-N-mesityl-2,4-dimethylthiazole-5-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
16%		General procedure: The aldehyde (0.8 equivalent) and amine (0.7 equivalent) were dissolved in methanol (2.0 mL) and stirred for two to 3 h depending upon the starting material. The acid (100 mg, 1 equivalent) and isocyanide (0.7 equivalent) were added in the reaction mixture and further stirred. The reaction mixture was monitored using TLC analysis.Water (4 mL) was added upon completion of the reaction.The resulted solid was filtered off and dissolved in ethyl acetate(10 mL), washed with water (2 3 mL) and dried over sodium sulphate. The crude product was purified using silica gel column chromatography. The ethyl acetate:hexane (6:4) solvent system was used for the purification of these compounds.

Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 164,p. 665 - 677

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Technical Information

? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Friedel-Crafts Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Leuckart-Wallach Reaction ? Mannich Reaction ? Petasis Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Ugi Reaction ? Vilsmeier-Haack Reaction

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