[ CAS No. 51019-43-3 ] {[proInfo.proName]}

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2D 3D

Structure of 51019-43-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 51019-43-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 51019-43-3 ]

SDS Specification

Alternatived Products of [ 51019-43-3 ]

Product Details of [ 51019-43-3 ]

CAS No. :	51019-43-3	MDL No. :	MFCD00004249
Formula :	C₁₀H₁₀O₄	Boiling Point :	-
Linear Structure Formula :	C₆H₅CH(OCOCH₃)CO₂H	InChI Key :	OBCUSTCTKLTMBX-SECBINFHSA-N
M.W :	194.18	Pubchem ID :	2733814
Synonyms :

Calculated chemistry of [ 51019-43-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.89
TPSA :	63.6 ?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) :	1.56
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	1.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	2.01 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (Ali) :	-2.35
Solubility :	0.867 mg/ml ; 0.00447 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.9
Solubility :	2.45 mg/ml ; 0.0126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Safety of [ 51019-43-3 ]

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 [ 51019-43-3 ]

* 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 [ 51019-43-3 ]

[ 51019-43-3 ] Synthesis Path-Downstream 1~1

1
[ 51019-43-3 ]
[ 15996-84-6 ]
[ 581812-92-2 ]
[ 581812-91-1 ]

Yield	Reaction Conditions	Operation in experiment
33%; 36%	With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 0 - 20℃; for 16h;	DCC (2.35 g, 12.1 mmol) and DMAP (50 mg) were added to a stirred solution of (RS)-117 (2.29 g, 12.1 mmol) and (R)-O-acetylmandelic acid (2.35 g, 12.1 mmol, >99:1 er) in CH2Cl2 (60 mL) at 0 C and the resultant mixture was stirred at rt for 16 h. The reaction mixture was filtered and the filtrate was washed sequentially with 1.0 M aq HCl (40 mL), satd aq NaHCO3 (40 mL) and brine (40 mL), then dried and concentrated in vacuo. Purification via flash column chromatography (eluent 30-40 C petrol/EtOAc, 2:1, 1% Et3N) gave 119 as a white solid (1.58 g, 36%, >99:1 dr); mp 132.5-133.5 C; νmax (ATR) 3292 (N-H), 1742, 1662 (C=O), 1327 (C-F); [α]D20 -153.0 (c 1.0 in MeOH); δH (500 MHz, CDCl3) 1.40 (3H, d, J 7.0, C(α)Me), 2.13 (3H, s, COMe), 4.87 (1H, br s, NH), 5.00 (1H, q, J 7.0, C(α)H), 5.94 (1H, s, C(2)H), 7.33-7.39 (3H, m, C(2')H, C(6')H, Ph), 7.48-7.53 (4H, m, Ph), 7.58 (2H, d, J 8.2, C(3')H, C(5')H); δC (125 MHz, CDCl3) 20.8 (COMe), 22.1 (C(α)Me), 50.0 (C(α)), 77.2 (C(2)), 125.9 (q, J 269.9, CF3), 126.4 (q, J 3.8, C(3'), C(5')), 127.9 (C(2'), C(6')), 128.7 (o-Ph), 129.8 (m-Ph), 130.2 (p-Ph), 130.3 (q, J 31.5, C(4')), 136.8 (i-Ph), 149.5 (C(1')), 171.0 (C(1)), 172.1 (COMe); δF (377 MHz, CDCl3) -63.9 (CF3); m/z (ESI+) 388 ([M+Na]+, 100%); HRMS (ESI+) ([M+Na]+) requires 388.1131; found 388.1122. Further elution gave 118 as a white solid (1.46 g, 33%, >99:1 dr); mp 118-120 C; νmax (ATR) 3291 (N-H), 1744, 1663 (C=O), 1327 (C-F); [α]D20 -17.0 (c 1.0 in MeOH); δH (500 MHz, CDCl3) 1.47 (3H, d, J 7.0, C(α)Me), 2.15 (3H, s, COMe), 4.87 (1H, br s, NH), 5.06 (1H, q, J 7.0, C(α)H), 5.94 (1H, s, C(2)H), 7.24 (2H, d, J 8.4, C(2')H, C(6')H), 7.34-7.38 (3H, m, Ph), 7.44-7.49 (4H, m, C(3')H, C(5')H, Ph); δC (125 MHz, CDCl3) 20.8 (COMe), 22.0 (C(α)Me), 50.0 (C(α)), 77.1 (C(2)), 125.7 (q, J 270.8, CF3), 126.4 (q, J 3.8, C(3'), C(5')), 127.6 (C(2'), C(6')), 128.8 (o-Ph), 129.8 (m-Ph), 130.2 (p-Ph), 130.3 (q, J 32.4, C(4')), 136.7 (i-Ph), 149.5 (C(1')), 170.9 (C(1)), 172.1 (COMe); δF (377 MHz, CDCl3) -63.7 (CF3); m/z (ESI+) 388 ([M+Na]+, 100%); HRMS (ESI+) ([M+Na]+) requires 388.1131; found 388.1120. A 57:43 mixture of 118 and 119, respectively, was also recovered as a white solid (812 mg, 18%).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 3894 - 3899
[2]Tetrahedron,2016,vol. 72,p. 2139 - 2163

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Technical Information

? Acyl Group Substitution ? Arndt-Eistert Homologation ? Benzylic Oxidation ? Birch Reduction ? Blaise Reaction ? Blanc Chloromethylation ? Bouveault-Blanc Reduction ? Catalytic Hydrogenation ? Complex Metal Hydride Reductions ? Ester Cleavage ? Friedel-Crafts Reaction ? Hunsdiecker-Borodin Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Nucleophilicity of Sulfur Compounds ? Oxidation States of Sulfur Compounds ? Passerini Reaction ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Reactions with Organometallic Reagents ? Ritter Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Thorpe-Ziegler Reaction ? Ugi Reaction ? Vilsmeier-Haack Reaction

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Code	Phrase
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
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P337	If eye irritation persists:
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
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P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P370	In case of fire:
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P373	DO NOT fight fire when fire reaches explosives.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
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P391	Collect spillage. Hazardous to the aquatic environment
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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.
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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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H200	Unstable explosive
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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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[ CAS No. 51019-43-3 ] {[proInfo.proName]}

Quality Control of [ 51019-43-3 ]

Related Doc. of [ 51019-43-3 ]

Product Details of [ 51019-43-3 ]

Calculated chemistry of [ 51019-43-3 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 51019-43-3 ]

Application In Synthesis of [ 51019-43-3 ]

[ 51019-43-3 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 51019-43-3 ]

Aryls

Esters

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 51019-43-3 ]