[ CAS No. 146621-92-3 ] {[proInfo.proName]}

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2D 3D

Structure of 146621-92-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 146621-92-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 146621-92-3 ]

SDS Specification

Alternatived Products of [ 146621-92-3 ]

Product Details of [ 146621-92-3 ]

CAS No. :	146621-92-3	MDL No. :	MFCD07388839
Formula :	C₁₄H₁₆F₃NO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NVMKZXKHKQKKFE-UHFFFAOYSA-N
M.W :	319.28	Pubchem ID :	22309176
Synonyms :

Calculated chemistry of [ 146621-92-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.54
TPSA :	75.63 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0981 mg/ml ; 0.000307 mol/l
Class :	Soluble
Log S (Ali) :	-4.36
Solubility :	0.0141 mg/ml ; 0.000044 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.64
Solubility :	0.0736 mg/ml ; 0.000231 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.95

Safety of [ 146621-92-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 146621-92-3 ]

* 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.

Downstream synthetic route of [ 146621-92-3 ]

[ 146621-92-3 ] Synthesis Path-Downstream 1~5

1
[ 24424-99-5 ]
[ 242475-26-9 ]
[ 146621-92-3 ]

Yield	Reaction Conditions	Operation in experiment
200 g		To a suspension of 2-amino-2-(3-(trifluoromethyl) phenyl) acetic acid (commercially available) (200 g, 913 mmol) in t-BuOH (2500 mL) cooled to 0 C was added sodium hydroxide pellets (36 g, 892 mmol) solution with water (1000 mL), this solution was stirred for 10 min and Boc anhydride (289.6 g, 1339 mmol) was added portionwise. The mixture was then warmed to ambient temperature and stirred for 18 h. The reaction mixture was concentrated to remove t-Butanol and diluted with water and the pH was adjusted up to 5-6 with solid citric acid and extracted with ethyl acetate (3 x 1500 mL). The combined organic layer were dried over anhydrous sodium sulphate and evaporated to afford 2-[(tert-butoxy)carbonyl]amino}-2-[3- (trifluoromethyl)phenyl] acetic acid (200 g) as a colourless gum which was used in the next step without further purification. HNMR (400 MHz, DMSO-d6) delta 12.98 (bs, 1H), 7.81 (d, 1H, J = 9.20 Hz), 7.72 (dd, 2H, J = 17.2, 7.60 Hz), 7.59 (t, 1H, J = 8.00 Hz), 5.28 (d, 1H, J = 8.40 Hz), 1.39 (s, 9H);MS: m/z 318 (M-l).

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 314 - 319
[2]Patent: WO2019/38315,2019,A1 .Location in patent: Page/Page column 27; 28

2
[ 146621-92-3 ]
[ 95-95-4 ]
C₂₁H₁₇Cl₃F₃NO₆ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 314 - 319

3
[ 82425-18-1 ]
[ 146621-92-3 ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 314 - 319

4
[ 146621-92-3 ]
(R)-1-[2-tert-Butoxycarbonylamino-2-(3-trifluoromethyl-phenyl)-acetyl]-pyrrolidine-2-carboxylic acid [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 314 - 319

5
[ 146621-92-3 ]
[ 1053181-86-4 ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 314 - 319

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Isomers

Technical Information

? Arndt-Eistert Homologation ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Friedel-Crafts Reaction ? Hunsdiecker-Borodin Reaction ? Hydrogenolysis of Benzyl Ether ? Passerini Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Ugi Reaction ? Vilsmeier-Haack Reaction

Historical Records

Related Functional Groups of
[ 146621-92-3 ]

Amino Acid Derivatives

[ 33125-05-2 ]

Boc-D-Phg-OH

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[ 1217677-36-5 ]

(S)-2-((tert-Butoxycarbonyl)amino)-2-(m-tolyl)acetic acid

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[ 3601-66-9 ]

Boc-DL-Phg-OH

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[ 2900-27-8 ]

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P321
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P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
P380	Evacuate area.
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P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
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H202	Explosive; severe projection hazard
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H401	Toxic to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
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[ CAS No. 146621-92-3 ] {[proInfo.proName]}

Quality Control of [ 146621-92-3 ]

Related Doc. of [ 146621-92-3 ]

Product Details of [ 146621-92-3 ]

Calculated chemistry of [ 146621-92-3 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 146621-92-3 ]

Application In Synthesis of [ 146621-92-3 ]

[ 146621-92-3 ] Synthesis Path-Downstream 1~5

Technical Information

Related Functional Groups of [ 146621-92-3 ]

Amino Acid Derivatives

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 146621-92-3 ]