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[ CAS No. 2516-99-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

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

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Chemical Structure| 2516-99-6

Chemical Structure| 2516-99-6

Structure of 2516-99-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2516-99-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2516-99-6 ]

SDS Specification

Alternatived Products of [ 2516-99-6 ]

Product Citations

Product Details of [ 2516-99-6 ]

CAS No. :	2516-99-6	MDL No. :	MFCD00153292
Formula :	C₃H₃F₃O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KSNKQSPJFRQSEI-UHFFFAOYSA-N
M.W :	128.05	Pubchem ID :	2777972
Synonyms :

Calculated chemistry of [ 2516-99-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	18.5
TPSA :	37.3 ?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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.63
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	1.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.03
Solubility :	11.9 mg/ml ; 0.0931 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	7.97 mg/ml ; 0.0622 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.51
Solubility :	40.0 mg/ml ; 0.313 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 2516-99-6 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H227-H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 2516-99-6 ]

* 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 [ 2516-99-6 ]

[ 2516-99-6 ] Synthesis Path-Downstream 1~3

1
[ 1003-61-8 ]
[ 2516-99-6 ]
[ 1253116-30-1 ]

Yield	Reaction Conditions	Operation in experiment
	With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃;	Compounds 104 and 105 were synthesized by using the materials that have a substituent corresponding to these compounds, according to the following production scheme.

Reference： [1]Patent: US2011/190299,2011,A1 .Location in patent: Page/Page column 20

2
[ 2516-99-6 ]
[ 932-32-1 ]
C₁₀H₉ClF₃NO [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2017,vol. 82,p. 5475 - 5480

3
[ 14096-51-6 ]
[ 2516-99-6 ]
(SP-4–2)-(ethane-1,2-diamine)bis(3,3,3-trifluoropropanoato)platinum(II) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
71%		Ag2SO4 (641 mg, 2.06 mmol) was dissolved in H2O (100mL) and (SP-4-2)-dichlorido(ethane-1,2-diamine)platinum(II) (705 mg, 2.16 mmol)was added. The suspension was stirred overnight at rt and precipitatedAgCl was removed by filtration. Ba(OH)2·8H2O (649 mg, 2.06 mmol) and3,3,3-trifluoropropanoic acid (659 mg, 5.14 mmol) were suspended inH2O (10mL) to form a clear colorless solution which was combined withthe solution containing the activated platinum complex. The reaction wasstirred for 3 h and precipitated BaSO4 was removed by filtration. Waterwas removed under reduced pressure and the crude product was recrystallizedfrom MeOH. The white crystalline solid was collected by filtrationand washed with Et2O. Single crystals suitable for X-ray diffractionanalysis were obtained from the mother liquid after 3 days at 4 C. Yield:780 mg (71%) 1H NMR: δ=5.92 (bs, 4H, NH2), 3.16 (q, 3JF,H=11.4 Hz, 4H, H3), 2.52 (bs, 4H, H1) ppm. 13C NMR: δ=170.2 (q, 3JF,C=3.8 Hz,C2), 125.3 (q, 1JF,C=275.3 Hz, C4), 48.7 (s, C1), 39.2 (q, 2JF,C=27.5 Hz,C3) ppm. 15N NMR: δ=-48.8 ppm (NH2) ppm. 19F NMR: δ=-63.68 (t,1JH,F=11.5 Hz, CF3); ppm. 195Pt NMR: δ=-260 ppm; ESI-HR MS+ found(calculated): m/z [M+Na+]+ 532.0241 (532.0246), [M+K+]+547.9983 (547.9986); elemental analysis (%) calcd for C8H12F6N2O4Pt: C18.87, H 2.38, N 5.50, O 12.57; found C 18.77, H 2.33, N 5.41, O 12.79

Reference： [1]Inorganica Chimica Acta,2019,vol. 490,p. 190 - 199

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Arndt-Eistert Homologation ? Heat of Combustion ? Hunsdiecker-Borodin Reaction ? Passerini Reaction ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Amines ? Reactions of Carboxylic Acids ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Ugi Reaction

Historical Records

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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
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H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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