[ CAS No. 31329-64-3 ] {[proInfo.proName]}

Name: 31329-64-3|3,5-Dimethylisoxazol-4-amine|95%
Brand: Ambeed
SKU: A224691
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Quality Control of [ 31329-64-3 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 31329-64-3 ]

Product Details of [ 31329-64-3 ]

CAS No. :	31329-64-3	MDL No. :	MFCD02681972
Formula :	C₅H₈N₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	INSUSOZBMWJGDG-UHFFFAOYSA-N
M.W :	112.13	Pubchem ID :	182040
Synonyms :

Calculated chemistry of [ 31329-64-3 ]

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.84
TPSA :	52.05 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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	1.0
Consensus Log Po/w :	0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	5.54 mg/ml ; 0.0494 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	7.89 mg/ml ; 0.0704 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.59
Solubility :	2.86 mg/ml ; 0.0255 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

Safety of [ 31329-64-3 ]

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

Application In Synthesis of [ 31329-64-3 ]

* 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 [ 31329-64-3 ]
Downstream synthetic route of [ 31329-64-3 ]

[ 31329-64-3 ] Synthesis Path-Upstream 1~3

1
[ 1123-49-5 ]
[ 31329-64-3 ]

Yield	Reaction Conditions	Operation in experiment
86% (8.10 g)	With ammonium chloride In water; ethyl acetate	Stage A 3,5-Dimethyl-4-isoxazolamine 12.00 g (84.44 mmol) of 3,5-dimethyl-4-nitroisoxazole are introduced into 430 ml of water, and 106.15 g (1.984 mol) of ammonium chloride are added. At 4° C., 46.93 g (7.17 mol) of zinc are added over the course of 2 h, ethyl acetate is added to the reaction solution, and the organic phase is filtered through Celite. After drying over magnesium sulfate, the solvent is removed by distillation, and the target compound is obtained in a yield of 86percent (8.10 g). ¹H-NMR (300 MHz, CDCl₃): δ=2.20 (s, 3H) ppm; 2.28 (s, 3H) ppm; 2.51 (broad s, 2H) ppm.
86% (8.10 g)	With ammonium chloride In water; ethyl acetate	Stage A 3,5-Dimethyl-4-isoxazoleamine 12.00 g (84.44 mmol) of 3,5-dimethyl-4-nitroisoxazole are introduced into 430 ml of water, and 106.15 g (1.984 mol) of ammonium chloride are added. At 4° C., 46.93 g (7.17 mol) of zinc are added over the course of 2 h, ethyl acetate is added to the reaction solution, and the organic phase is filtered through Celite. After drying over magnesium sulphate, the solvent is removed by distillation and the target compound is obtained in a yield of 86percent (8.10 g). ¹H-NMR (300 MHz, CDCl₃): δ=2.20 (s, 3H); 2.28 (s, 3H); 2.51 (broad s, 2H).

Reference： [1] Helvetica Chimica Acta, 1991, vol. 74, # 3, p. 531 - 542
[2] Journal of the Chemical Society, 1921, vol. 119, p. 702
[3] Gazzetta Chimica Italiana, 1941, vol. 71, p. 327,336
[4] Patent: US2003/187028, 2003, A1,
[5] Patent: US2002/82264, 2002, A1,
[6] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2010, vol. 49, # 1, p. 119 - 122

2
[ 300-87-8 ]
[ 31329-64-3 ]

Reference： [1] Helvetica Chimica Acta, 1991, vol. 74, # 3, p. 531 - 542
[2] Gazzetta Chimica Italiana, 1941, vol. 71, p. 327,336
[3] Journal of the Chemical Society, 1921, vol. 119, p. 702

3
[ 123-54-6 ]
[ 31329-64-3 ]

Reference： [1] Journal of the Chemical Society, 1921, vol. 119, p. 702

[ 31329-64-3 ] Synthesis Path-Downstream 1~88

1
[ 31329-64-3 ]
[ 590-28-3 ]
[ 99979-64-3 ]

Reference： [1]Gazzetta Chimica Italiana,1959,vol. 89,p. 1579,1594

2
[ 31329-64-3 ]
[ 108-24-7 ]
[ 19785-40-1 ]

Reference： [1]Journal of the Chemical Society,1921,vol. 119,p. 702

3
[ 31329-64-3 ]
[ 100-52-7 ]
benzylidene-(3,5-dimethyl-isoxazol-4-yl)-amine [ No CAS ]

Reference： [1]Journal of the Chemical Society,1921,vol. 119,p. 702
[2]Journal of the Chemical Society,1921,vol. 119,p. 702

4
[ 31329-64-3 ]
[ 98-88-4 ]
[ 28824-88-6 ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 4957 - 4959
[2]Journal of the Chemical Society,1921,vol. 119,p. 702
[3]European Journal of Medicinal Chemistry,2016,vol. 121,p. 294 - 299

5
[ 31329-64-3 ]
[ 121-60-8 ]
[ 64682-95-7 ]

Reference： [1]Gazzetta Chimica Italiana,1941,vol. 71,p. 565,572
Gazzetta Chimica Italiana,1946,vol. 76,p. 131,140

6
[ 31329-64-3 ]
[ 32907-47-4 ]
[ 431-03-8 ]

Reference： [1]Gazzetta Chimica Italiana,1941,vol. 71,p. 327,336

7
[ 1123-49-5 ]
[ 31329-64-3 ]

Yield	Reaction Conditions	Operation in experiment
86% (8.10 g)	With ammonium chloride; In water; ethyl acetate;	Stage A 3,5-Dimethyl-4-isoxazolamine 12.00 g (84.44 mmol) of 3,5-dimethyl-4-nitroisoxazole are introduced into 430 ml of water, and 106.15 g (1.984 mol) of ammonium chloride are added. At 4 C., 46.93 g (7.17 mol) of zinc are added over the course of 2 h, ethyl acetate is added to the reaction solution, and the organic phase is filtered through Celite. After drying over magnesium sulfate, the solvent is removed by distillation, and the target compound is obtained in a yield of 86% (8.10 g). 1H-NMR (300 MHz, CDCl3): delta=2.20 (s, 3H) ppm; 2.28 (s, 3H) ppm; 2.51 (broad s, 2H) ppm.
86% (8.10 g)	With ammonium chloride; In water; ethyl acetate;	Stage A 3,5-Dimethyl-4-isoxazoleamine 12.00 g (84.44 mmol) of 3,5-dimethyl-4-nitroisoxazole are introduced into 430 ml of water, and 106.15 g (1.984 mol) of ammonium chloride are added. At 4 C., 46.93 g (7.17 mol) of zinc are added over the course of 2 h, ethyl acetate is added to the reaction solution, and the organic phase is filtered through Celite. After drying over magnesium sulphate, the solvent is removed by distillation and the target compound is obtained in a yield of 86% (8.10 g). 1H-NMR (300 MHz, CDCl3): delta=2.20 (s, 3H); 2.28 (s, 3H); 2.51 (broad s, 2H).

Reference： [1]Helvetica Chimica Acta,1991,vol. 74,p. 531 - 542
[2]Journal of the Chemical Society,1921,vol. 119,p. 702
[3]Gazzetta Chimica Italiana,1941,vol. 71,p. 327,336
[4]Patent: US2003/187028,2003,A1
[5]Patent: US2002/82264,2002,A1
[6]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2010,vol. 49,p. 119 - 122

8
[ 7299-58-3 ]
[ 31329-64-3 ]
[ 37469-33-3 ]

Reference： [1]Chemical and pharmaceutical bulletin,1972,vol. 20,p. 1716 - 1728

9
[ 31329-64-3 ]
[ 1006-65-1 ]
[ 59972-45-1 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1976,vol. 318,p. 359 - 368

10
[ 31329-64-3 ]
[ 85-44-9 ]
[ 50699-09-7 ]

Reference： [1]Journal of Medicinal Chemistry,1973,vol. 16,p. 512 - 516

11
[ 31329-64-3 ]
[ 698-63-5 ]
[ 53289-82-0 ]

Reference： [1]Bollettino Chimico Farmaceutico,1974,vol. 113,p. 26 - 29

12
[ 31329-64-3 ]
[ 29397-21-5 ]
[ 90870-96-5 ]

Reference： [1]Journal of the Chemical Society,1962,p. 2083 - 2084

13
[ 31329-64-3 ]
[ 92-77-3 ]
[ 59972-42-8 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1976,vol. 318,p. 359 - 368

14
[ 31329-64-3 ]
[ 120-07-0 ]
[ 92653-76-4 ]

Reference： [1]Journal of general chemistry of the USSR,1962,vol. 32,p. 1044 - 1045
Zhurnal Obshchei Khimii,1962,vol. 32,p. 1064 - 1066

15
[ 31329-64-3 ]
[ 103-72-0 ]
[ 88637-01-8 ]

Reference： [1]Journal of general chemistry of the USSR,1962,vol. 32,p. 1044 - 1045
Zhurnal Obshchei Khimii,1962,vol. 32,p. 1064 - 1066
[2]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2010,vol. 49,p. 119 - 122

16
[ 31329-64-3 ]
[ 2131-55-7 ]
[ 91396-22-4 ]

17
[ 31329-64-3 ]
[ 99-98-9 ]
[ 59972-40-6 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1976,vol. 318,p. 359 - 368

18
[ 31329-64-3 ]
[ 1694-92-4 ]
[ 71971-35-2 ]

Reference： [1]Journal of Heterocyclic Chemistry,1979,vol. 16,p. 835 - 837

19
[ 31329-64-3 ]
[ 124-40-3 ]
[ 91773-32-9 ]

Reference： [1]Journal of general chemistry of the USSR,1962,vol. 32,p. 1044 - 1045
Zhurnal Obshchei Khimii,1962,vol. 32,p. 1064 - 1066

20
[ 31329-64-3 ]
[ 79-04-9 ]
[ 23891-86-3 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1977,vol. 15,p. 148 - 153

21
[ 31329-64-3 ]
[ 98-59-9 ]
[ 53483-99-1 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1974,p. 1028 - 1033

22
[ 31329-64-3 ]
[ 107-07-3 ]
[ 90770-31-3 ]

Reference： [1]Journal of general chemistry of the USSR,1962,vol. 32,p. 1044 - 1045
Zhurnal Obshchei Khimii,1962,vol. 32,p. 1064 - 1066

23
[ 31329-64-3 ]
[ 107-07-3 ]
[ 90797-35-6 ]

Reference： [1]Journal of general chemistry of the USSR,1962,vol. 32,p. 1044 - 1045
Zhurnal Obshchei Khimii,1962,vol. 32,p. 1064 - 1066

24
[ 31329-64-3 ]
[ 553-27-5 ]
[ 94206-06-1 ]

Reference： [1]Journal of general chemistry of the USSR,1962,vol. 32,p. 1044 - 1045
Zhurnal Obshchei Khimii,1962,vol. 32,p. 1064 - 1066

25
[ 31329-64-3 ]
[ 74-88-4 ]
[ 92504-48-8 ]

Reference： [1]Journal of general chemistry of the USSR,1962,vol. 32,p. 1763 - 1769
Zhurnal Obshchei Khimii,1962,vol. 32,p. 1778 - 1785

26
[ 31329-64-3 ]
[ 90870-96-5 ]

Reference： [1]Journal of the Chemical Society,1962,p. 2083 - 2084

27
[ 31329-64-3 ]
[ 5424-21-5 ]
N²,N⁴-Bis-(3,5-dimethyl-isoxazol-4-yl)-6-methyl-pyrimidine-2,4-diamine [ No CAS ]

Reference： [1]Journal of the Indian Chemical Society,1986,vol. 63,p. 914 - 917

28
[ 31329-64-3 ]
[ 5600-21-5 ]
N⁴-(3,5-Dimethyl-isoxazol-4-yl)-6-methyl-pyrimidine-2,4-diamine [ No CAS ]

Reference： [1]Journal of the Indian Chemical Society,1986,vol. 63,p. 914 - 917

29
[ 31329-64-3 ]
[ 71079-18-0 ]
[ 71079-30-6 ]

Reference： [1]Journal of Medicinal Chemistry,1980,vol. 23,p. 13 - 20

30
[ 31329-64-3 ]
[ 58131-64-9 ]
[ 109385-58-2 ]

Reference： [1]Journal of Heterocyclic Chemistry,1986,vol. 23,p. 1795 - 1799

31
[ 31329-64-3 ]
[ 138639-63-1 ]
[ 138639-54-0 ]

Reference： [1]Tetrahedron,1991,vol. 47,p. 9393 - 9410

32
[ 31329-64-3 ]
[ 138639-61-9 ]
[ 138639-53-9 ]

Reference： [1]Tetrahedron,1991,vol. 47,p. 9393 - 9410

33
[ 31329-64-3 ]
[ 144036-19-1 ]
N-(3,5-dimethylisoxazol-4-yl)-3-cyclopentyloxy-4-methoxybenzamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 1696 - 1703

34
[ 31329-64-3 ]
[ 103-80-0 ]
[ 81022-88-0 ]

Reference： [1]Chemical and pharmaceutical bulletin,1981,vol. 29,p. 3548 - 3553

35
[ 31329-64-3 ]
[ 90870-96-5 ]
4-azido-3,5-dimethylisoxazole [ No CAS ]

Reference： [1]Bulletin des Societes Chimiques Belges,1987,vol. 96,p. 229 - 236

36
[ 31329-64-3 ]
[ 127107-28-2 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions II,1989,p. 1941 - 1946

37
[ 31329-64-3 ]
[ 98592-35-9 ]
[ 138639-52-8 ]

Reference： [1]Tetrahedron,1991,vol. 47,p. 9393 - 9410

39
[ 31329-64-3 ]
[ 521-24-4 ]
N-(3,5-Dimethyl-4-isoxazolyl)-4-amino-1,2-naphthoquinone [ No CAS ]
2-(3,5-Dimethyl-4-isoxazolylamino)-N-(3,5-dimethyl-4-isoxazolyl)-1,4-naphthoquinone-4-imine [ No CAS ]

Reference： [1]Organic Preparations and Procedures International,1991,vol. 23,p. 181 - 185

40
[ 31329-64-3 ]
diazotized 4-amino-3.5-dimethyl-isoxazole [ No CAS ]
1,3-bis-(3,5-dimethyl-isoxazol-4-yl)-triazene [ No CAS ]

Reference： [1]Journal of the Chemical Society,1921,vol. 119,p. 1547

41
[ 31329-64-3 ]
[ 4755-50-4 ]
4-dimethylamino-N-(3,5-dimethyl-isoxazol-4-yl)-benzamide [ No CAS ]