[ CAS No. 25761-72-2 ] {[proInfo.proName]}

Name: 25761-72-2|Diallylcarbamic chloride|97%
Brand: Ambeed
SKU: A1004715
Price: 20.0 USD
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3d Animation Molecule Structure of 25761-72-2

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Quality Control of [ 25761-72-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 25761-72-2 ]

SDS Specification

Alternatived Products of [ 25761-72-2 ]

Product Details of [ 25761-72-2 ]

CAS No. :	25761-72-2	MDL No. :	MFCD02093718
Formula :	C₇H₁₀ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MGQPJLWKFQNTOZ-UHFFFAOYSA-N
M.W :	159.61	Pubchem ID :	3449313
Synonyms :

Calculated chemistry of [ 25761-72-2 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.29
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.1
TPSA :	20.31 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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	2.51 mg/ml ; 0.0157 mol/l
Class :	Very soluble
Log S (Ali) :	-2.13
Solubility :	1.19 mg/ml ; 0.00749 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	5.4 mg/ml ; 0.0338 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Safety of [ 25761-72-2 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P370+P378-P403+P235-P405-P501	UN#:	1760
Hazard Statements:	H227-H314	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 25761-72-2 ]

* 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 [ 25761-72-2 ]

[ 25761-72-2 ] Synthesis Path-Downstream 1~48

1
[ 504-02-9 ]
[ 25761-72-2 ]
diallyl-carbamic acid-(3-oxo-cyclohex-1-enyl ester) [ No CAS ]

Reference： [1]Patent: DE826133,1949,
DRP/DRBP Org.Chem.,

2
[ 126-81-8 ]
[ 25761-72-2 ]
diallyl-carbamic acid-(5,5-dimethyl-3-oxo-cyclohex-1-enyl ester) [ No CAS ]

Reference： [1]Patent: DE826133,1949,
DRP/DRBP Org.Chem.,

3
[ 106-24-1 ]
[ 25761-72-2 ]
[ 16930-39-5 ]

Reference： [1]Arzneimittel-Forschung/Drug Research,1969,vol. 19,p. 1878 - 1882

4
[ 104-54-1 ]
[ 25761-72-2 ]
[ 25084-51-9 ]

Reference： [1]Patent: DE1916971,1969,
Chem.Abstr.,1970,vol. 72

5
[ 78148-59-1 ]
[ 25761-72-2 ]
Diallyl-carbamic acid (R)-1,5-dimethyl-1-((S)-4-methyl-cyclohex-3-enyl)-hex-4-enyl ester [ No CAS ]

Reference： [1]Arzneimittel-Forschung/Drug Research,1969,vol. 19,p. 1878 - 1882

6
[ 7379-48-8 ]
[ 25761-72-2 ]
[ 68721-78-8 ]

Reference： [1]Patent: DE2814453,1978,
Chem.Abstr.,1979,vol. 90

7
[ 540-72-7 ]
[ 25761-72-2 ]
[ 25761-77-7 ]

Reference： [1]Chemische Berichte,1985,vol. 118,p. 2294 - 2299
[2]Justus Liebigs Annalen der Chemie,1970,vol. 731,p. 120 - 141

8
[ 75-44-5 ]
[ 124-02-7 ]
[ 25761-72-2 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1970,vol. 731,p. 120 - 141

9
[ 25761-72-2 ]
[ 41464-08-8 ]
[ 31982-30-6 ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1979,vol. 44,p. 918 - 927

10
[ 25761-72-2 ]
[ 7361-14-0 ]
[ 31982-28-2 ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1979,vol. 44,p. 918 - 927

11
[ 538-51-2 ]
[ 25761-72-2 ]
N,N-Diallyl-2-phenyl-2-phenylamino-acetamide [ No CAS ]

Reference： [1]Tetrahedron,1996,vol. 52,p. 13739 - 13750

12
[ 100-52-7 ]
[ 25761-72-2 ]
N-allyl-2-hydroxy-2-phenylacetamide [ No CAS ]

Reference： [1]Tetrahedron,1996,vol. 52,p. 13739 - 13750

13
[ 630-19-3 ]
[ 25761-72-2 ]
N,N-Diallyl-2-hydroxy-3,3-dimethyl-butyramide [ No CAS ]

Reference： [1]Tetrahedron,1996,vol. 52,p. 13739 - 13750

14
[ 110-62-3 ]
[ 25761-72-2 ]
2-Hydroxy-hexanoic acid diallylamide [ No CAS ]

Reference： [1]Tetrahedron,1996,vol. 52,p. 13739 - 13750

15
[ 25761-72-2 ]
[ 590-86-3 ]
2-Hydroxy-4-methyl-pentanoic acid allylamide [ No CAS ]

Reference： [1]Tetrahedron,1996,vol. 52,p. 13739 - 13750

Yield	Reaction Conditions	Operation in experiment
		Representative carbamoyl chlorides of the formula (III) include the following compounds: ... N-isopropyl-N-cyclopentyl carbamoylchloride, N-isopropyl-N-cyclohexyl carbamoylchloride, N,N-di-n-butyl carbamoylchloride, N-n-butyl-N-cyclopropyl carbamoylchloride, N,N-diallyl carbamoylchloride, N,N-dipropargyl carbamoylchloride, N-methoxy-N-n-propyl carbamoylchloride, N-ethoxy-N-n-propyl carbamoylchloride, ...

17
[ 25761-72-2 ]
3-(1H-imidazol-4-yl)-propan-1-ol hydrochloride [ No CAS ]
3-(1H-imidazol-4-yl)propyl N,N-diallylcarbamate [ No CAS ]

Reference： [1]Pharmazie,2000,vol. 55,p. 349 - 355

18
[ 124-02-7 ]
[ 503-38-8 ]
[ 25761-72-2 ]

Reference： [1]Pharmazie,2000,vol. 55,p. 349 - 355

19
[ 25761-72-2 ]
[ 428506-70-1 ]
[ 602327-76-4 ]

Reference： [1]Tetrahedron,2003,vol. 59,p. 5481 - 5494

20
[ 25761-72-2 ]
[ 428506-71-2 ]
N,N-diallyl-1-benzyl-5,7-dihydro-3-methoxy-2,6,6-trioxo-1H-thieno[3,4-b]pyridine-7-carboxamide [ No CAS ]

Reference： [1]Tetrahedron,2004,vol. 60,p. 429 - 439

21
[ 25761-72-2 ]
2,5-dihydropyrrole-1-carbonyl chloride [ No CAS ]

Reference： [1]Tetrahedron Letters,2003,vol. 44,p. 9091 - 9094
[2]Synlett,2009,p. 1647 - 1650

22
[ 25761-72-2 ]
[ 25761-88-0 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1970,vol. 731,p. 120 - 141

23
3-(endo-norbornan-2-yl)sulfonyl-1H-1,2,4-triazole [ No CAS ]
[ 25761-72-2 ]
3-(endo-norbornan-2-yl)sulfonyl-1-diallylcarbamoyl-1H-1,2,4-triazole [ No CAS ]

Reference： [1]Patent: EP1258480,2002,A1 .Location in patent: Page 21

24
[ 364379-15-7 ]
[ 25761-72-2 ]
[ 364379-18-0 ]

Yield	Reaction Conditions	Operation in experiment
58%		To a solution of 22 g of the foregoing Intermediate (I-10) dissolved in 60 ml of N,N-dimethylacetoamide, 12.5 g of <strong>[25761-72-2]diallylcarbamoyl chloride</strong> and 15 ml of pyridine were added in this order and they were reacted for 10 hours at 40 C. on a hot water bath. After the completion of reaction, the reaction mixture was poured into a dilute hydrochloric acid. Precipitated crystals were collected by filtration. The crystals were washed with water and dried. These coarse crystals were recrystalized from 200 ml of acetonitrile. The thus-precipitated crystals were collected by filtration. The crystals were washed with acetonitrile and then dried. As a result, 15 g (yield 58%) of the objective exemplified compound (2) was obtained, as a white crystal. [00154] The chemical structure of the compounds thus obtained was identified by 1H NMR and mass spectrum. [00155] 1H-NMR (300 MHz, CDCl3) delta 0.91 (18H, S), 1.08 (3H, d), 1.1-1.8 (7H, m), 1.33 (9H, s), 3.94 (3H, s), 4.02 (2H, m), 4.08 (2H, m), 5.28 (4H, m), 5.90 (2H, m), 5.92 (1H, s), 6.95 (1H, d), 7.77 (1H, dd), 8.16 (1H, s), 8.98 (1H, d), 12.15 (1H, br, s) MS m/z 728 (M+) Melting Point 222-233 C.

Reference： [1]Patent: US6649771,2003,B2 .Location in patent: Page/Page column 41

25
[ 25761-72-2 ]
[ 34945-16-9 ]
[ 34945-37-4 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In tetrahydrofuran;	EXAMPLE 5 A mixture of 5.25 g. 3-propylsulphonyl-1,2,4-triazole, 5.3 g. <strong>[25761-72-2]diallylcarbamoyl chloride</strong>, 25 ml. dry tetrahydrofuran and 6 ml. dry triethylamine was refluxed under anhydrous conditions for 1.5 hours. The reaction mixture was worked up as described in Example 1 to give a solid product which was recrystallized from petroleum ether (b.p. 60 - 80C.) to give 1-diallylcarbamoyl-3-propylsulphonyl-1,2,4-triazole, m.p. 41 - 42C. Elemental analysis satisfactory.