[ CAS No. 2935-35-5 ] {[proInfo.proName]}

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2D 3D

Structure of 2935-35-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2935-35-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2935-35-5 ]

SDS Specification

Alternatived Products of [ 2935-35-5 ]

Product Details of [ 2935-35-5 ]

CAS No. :	2935-35-5	MDL No. :	MFCD00064403
Formula :	C₈H₉NO₂	Boiling Point :	-
Linear Structure Formula :	NH₂CH(C₆H₅)COOH	InChI Key :	ZGUNAGUHMKGQNY-ZETCQYMHSA-N
M.W :	151.16	Pubchem ID :	99291
Synonyms :	H-Phg-OH

Calculated chemistry of [ 2935-35-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.69
TPSA :	63.32 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.9
Log Po/w (XLOGP3) :	-1.7
Log Po/w (WLOGP) :	0.45
Log Po/w (MLOGP) :	-1.43
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	-0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.02
Solubility :	159.0 mg/ml ; 1.05 mol/l
Class :	Highly soluble
Log S (Ali) :	0.88
Solubility :	1160.0 mg/ml ; 7.64 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.44
Solubility :	5.46 mg/ml ; 0.0361 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Safety of [ 2935-35-5 ]

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 [ 2935-35-5 ]

* 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.

Upstream synthesis route of [ 2935-35-5 ]
Downstream synthetic route of [ 2935-35-5 ]

[ 2935-35-5 ] Synthesis Path-Upstream 1~2

1
[ 2935-35-5 ]
[ 100-51-6 ]
[ 10419-67-7 ]

Reference： [1] Organometallics, 2014, vol. 33, # 16, p. 4269 - 4278

2
[ 29670-63-1 ]
[ 2935-35-5 ]
[ 10419-67-7 ]
[ 7352-07-0 ]

Reference： [1] Monatshefte fur Chemie, 2000, vol. 131, # 6, p. 667 - 672

[ 2935-35-5 ] Synthesis Path-Downstream 1~3

1
[ 14257-84-2 ]
[ 2935-35-5 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1997,p. 613 - 619
[2]Tetrahedron Asymmetry,2004,vol. 15,p. 1933 - 1936

2
[ 14257-84-2 ]
[ 2935-35-5 ]
[ 14257-84-2 ]

Yield	Reaction Conditions	Operation in experiment
	With lipase AS 'Amano'; at 35℃; for 24h;pH 6.5;Enzymatic reaction;	General procedure: Kinetic resolution of <strong>[14257-84-2](RS)-<strong>[14257-84-2]2-acetamido-2-phenylacetic acid</strong></strong> (Table 2, entry 1). A 25 ml round-bottomed flask was charged with <strong>[14257-84-2](RS)-<strong>[14257-84-2]2-acetamido-2-phenylacetic acid</strong></strong> at a concentration of 50 mM and 5 mL of phosphorus buffer solution at pH 6.5. Next, 4.2 mg of free enzyme powder of lipase AS ?Amano? was added to the mixture. When this was completed, the resulting mixture was stirred at 35 C for 24 h. Yields and ee values of the products were determined by HPLC analysis. When the reaction was completed, the solution was filtered through a pad of cotton. The solution was changed to pH 7.0, extracted with ethyl acetate three times, and the combined organic solution was dried over anhydrous magnesium sulfate and then evacuated to remove the organic solvent. The resulting residues were purified by column chromatography on silica gel with petroleum ether/ethyl acetate (1:10-1:5) to afford the pure amino acids.

Reference： [1]Organic and Biomolecular Chemistry,2010,vol. 8,p. 886 - 895
[2]Journal of Molecular Catalysis B: Enzymatic,2012,vol. 74,p. 184 - 191
[3]Tetrahedron Asymmetry,2012,vol. 23,p. 1338 - 1342,5

3
C₃₃H₂₉N₃NiO₃ [ No CAS ]
[ 2935-35-5 ]
[ 96293-17-3 ]
nickel dichloride [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2015,vol. 80,p. 4459 - 4464

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Isomers

Technical Information

? Arndt-Eistert Homologation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Hunsdiecker-Borodin Reaction ? Hydride Reductions ? Leuckart-Wallach Reaction ? Mannich Reaction ? Passerini Reaction ? Petasis Reaction ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Amines ? Reactions of Carboxylic Acids ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Ugi Reaction

Historical Records

Related Functional Groups of
[ 2935-35-5 ]

Amino Acid Derivatives

[ 2835-06-5 ]

H-DL-Phg-OH

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[ 875-74-1 ]

H-D-Phg-OH

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[ 13227-01-5 ]

2-Amino-2-(p-tolyl)acetic acid

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[ 25705-52-6 ]

(R)-2-Amino-2-phenylacetic acid hydrochloride

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P321
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P342	If experiencing respiratory symptoms:
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P378
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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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.
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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:
P370 + P380	In case of fire: Evacuate area.
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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H200	Unstable explosive
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H261	In contact with water releases flammable gas
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H401	Toxic to aquatic life
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[ CAS No. 2935-35-5 ] {[proInfo.proName]}

Quality Control of [ 2935-35-5 ]

Related Doc. of [ 2935-35-5 ]

Product Details of [ 2935-35-5 ]

Calculated chemistry of [ 2935-35-5 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 2935-35-5 ]

Application In Synthesis of [ 2935-35-5 ]

[ 2935-35-5 ] Synthesis Path-Upstream 1~2

[ 2935-35-5 ] Synthesis Path-Downstream 1~3

Technical Information

Related Functional Groups of [ 2935-35-5 ]

Amino Acid Derivatives

Precautionary Statements-General

Prevention

Response

Storage

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Physical hazards

Health hazards

Environmental hazards

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Related Functional Groups of
[ 2935-35-5 ]