[ CAS No. 696-82-2 ] {[proInfo.proName]}

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Quality Control of [ 696-82-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 696-82-2 ]

SDS Specification

Alternatived Products of [ 696-82-2 ]

Product Details of [ 696-82-2 ]

CAS No. :	696-82-2	MDL No. :	MFCD00039705
Formula :	C₄HF₃N₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NTSYSQNAPGMSIH-UHFFFAOYSA-N
M.W :	134.06	Pubchem ID :	69677
Synonyms :

Calculated chemistry of [ 696-82-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	21.91
TPSA :	25.78 ?2

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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.04 mg/ml ; 0.00777 mol/l
Class :	Soluble
Log S (Ali) :	-1.65
Solubility :	3.01 mg/ml ; 0.0224 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.46
Solubility :	0.468 mg/ml ; 0.00349 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Safety of [ 696-82-2 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314-H335	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 696-82-2 ]

* 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 [ 696-82-2 ]

[ 696-82-2 ] Synthesis Path-Downstream 1~7

1
[ 3764-01-0 ]
[ 3833-57-6 ]
[ 3824-45-1 ]
[ 696-82-2 ]

Reference： [1]Journal of Fluorine Chemistry,1981,vol. 17,p. 385 - 402

2
[ 696-82-2 ]
[ 675-12-7 ]
[ 675-11-6 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1988,p. 255 - 258
[2]Journal of Heterocyclic Chemistry,2004,vol. 41,p. 991 - 993

3
[ 696-82-2 ]
[ 675-12-7 ]
[ 675-11-6 ]
[ 696-83-3 ]

Reference： [1]Journal of Heterocyclic Chemistry,2004,vol. 41,p. 991 - 993

4
[ 696-82-2 ]
[ 188528-95-2 ]
3-(2,6-difluoro-pyrimidin-4-yl)-2-oxo-pyrrolidine-1,3-dicarboxylic acid 1-<i>tert</i>-butyl ester 3-ethyl ester [ No CAS ]
3-(2,6-difluoro-pyrimidin-4-yl)-2-oxo-pyrrolidine-1,3-dicarboxylic acid 1-<i>tert</i>-butyl ester 3-ethyl ester [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2005,vol. 127,p. 3670 - 3671

5
[ 696-82-2 ]
[ 675-11-6 ]

Yield	Reaction Conditions	Operation in experiment
	With ammonia; In water;	(a) 2-Amino-4,6-difluoropyrimidine 69.7 g (4.1 mol) of liquid ammonia were added at -30 to -20 C. to a stirred mixture of 250 g (1.865 mol) of 2,4,6-trifluoropyrimidine and 3.3 1 of diethyl ether within 1 hour. To work up, the reaction mixture was warmed to 25 C. and the precipitate was filtered off. Washing with ether, stirring in water, renewed filtration and drying resulted in 203 g (83% of theory) of the desired product (melting point 214-216 C.). It was possible by concentrating the ether filtrate to about 1/3 of its volume to isolate a further 20 g (8% of theory) of this compound, of melting point 193-196 C., from a 1:1 mixture with the isomeric 4-amino compound. Comparative experiment (according to SU-A 547,447--1975) Under the same reaction conditions as in (a), but with addition and reaction taking place at -10 C., 100 g (0.746 mol) of 2,4,6-trifluoropyrimidine and 29.1 g (1.71 mol) of ammonia yielded 76 g (78% of theory) of the title compound of melting point 212-213 C., and from the filtrate a further 19.5 g (20% of theory) of a mixture (40:60) of the desired compound and the isomeric 4-amino compound (melting point 195-196 C.).

Reference： [1]Patent: US5011927,1991,A

6
[ 5932-27-4 ]
[ 696-82-2 ]
[ 1439863-64-5 ]

Reference： [1]Synthesis,2013,vol. 45,p. 837 - 844

7
[ 696-82-2 ]
[ 696-83-3 ]

Yield	Reaction Conditions	Operation in experiment
	With ammonium hydroxide; In acetonitrile; at 0 - 40℃;	C. Preparation of a Compound of Formula (3) in which R4 is CI, R6 and R7 are H2> and X is F To 2A^trifluoiopyrimidine (10 g, 75 mmol) in acetonitrile (100 mL) cooled to 0C is added cone NH OH (50 mL) in three portions. Remove the cooling bath and allow to stir at room temperature for 6 h followed by heating at 40CC overnight. Remove the solvent in vacuo to give 2,4^iamino~6~fluoropyiisnidine. MeOH EtOH (250 mL, 1:1) is added to the 2,4~diannno-6~ uoiOpyrimidine and the mixture is cooled with an ice bath. NCS (13 g, 97 mmol) was added in portions. The ice bath was removed and the mixture stirred for 6 h, followed by heating to 50C overnight. Approximately 75 mL of the solvent is removed in vacuo and the reaction vessel is cooled to -10C. The solid is collected by filtration and added to water (100 mL) and stirred. The solid is collected by filtration and added to 0.1M NaOH (1 0 mL) and stirred. The solid is collected by filtration to give 2,4-diamino-5~chloro~ 6-flixoropyrimidine.

Reference： [1]Patent: WO2015/200352,2015,A1 .Location in patent: Paragraph 00237; 00238

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