[ CAS No. 94-09-7 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 94-09-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 94-09-7 ]

SDS Specification

Alternatived Products of [ 94-09-7 ]

Product Citations

Photosensitized activation of diazonium derivatives for C-B bond formation

Ripak, Alexia ; De Kreijger, Simon ; Sampaio, Renato N. , et al. Chem Catal.,2023,3(2):100490. DOI: 10.1016/j.checat.2022.100490 PubMed ID: 36936750

Abstract: Aryl diazonium salts are ubiquitous building blocks in chem., as they are useful radical precursors in organic synthesis as well as for the functionalization of solid materials. They can be reduced electrochem. or through a photo-induced electron transfer reaction. Here, we provide a detailed picture of the ground- and excited-state reactivity of a series of nine rare and earth-abundant photosensitizers with 13 aryl diazonium salts, which also included three macrocyclic calix[4]arene tetradiazonium salts. Nanosecond transient absorption spectroscopy confirmed the occurrence of excited-state electron transfer and was used to quantify cage-escape yields (i.e., the efficiency with which the formed radicals sep. and escape the solvent cage). Cage-escape yields were large; they increased when the driving force for photo-induced electron transfer increased and also tracked with the C-N+2 bond cleavage propensity, among others. A photo-induced borylation reaction was then investigated with all the photosensitizers and proceeded with yields between 9% and 74%.

Purchased from AmBeed: 555-06-6 ; 94-09-7 ; 6373-50-8 ; 6999-03-7 ; 589-16-2 ; 455-14-1

Product Details of [ 94-09-7 ]

CAS No. :	94-09-7	MDL No. :	MFCD00007892
Formula :	C₉H₁₁NO₂	Boiling Point :	-
Linear Structure Formula :	(C₂H₅O₂C)C₆H₄NH₂	InChI Key :	BLFLLBZGZJTVJG-UHFFFAOYSA-N
M.W :	165.19	Pubchem ID :	2337
Synonyms :	Ethyl 4-Aminobenzoate;NSC 41531;NSC 4688;H-4-Abz-OEt	Chemical Name :	Ethyl 4-aminobenzoate

Calculated chemistry of [ 94-09-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.93
TPSA :	52.32 ?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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.02 mg/ml ; 0.00619 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.434 mg/ml ; 0.00263 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.509 mg/ml ; 0.00308 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.22

Safety of [ 94-09-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P272-P273-P280-P302+P352-P312-P333+P313-P362+P364-P501	UN#:	N/A
Hazard Statements:	H302-H317-H402	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 94-09-7 ]

* 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 [ 94-09-7 ]
Downstream synthetic route of [ 94-09-7 ]

[ 94-09-7 ] Synthesis Path-Upstream 1~2

1
[ 94-09-7 ]
[ 93-85-6 ]

Reference： [1] Collection of Czechoslovak Chemical Communications, 1962, vol. 27, p. 1533 - 1548

2
[ 108-22-5 ]
[ 94-09-7 ]
[ 73013-51-1 ]

Reference： [1] Green Chemistry, 2018, vol. 20, # 6, p. 1290 - 1296
[2] Journal of Organic Chemistry, 2012, vol. 77, # 22, p. 10347 - 10352

[ 94-09-7 ] Synthesis Path-Downstream 1~10

1
[ 42899-76-3 ]
[ 94-09-7 ]
4-(pyridine-3-sulfonylamino)-benzoic acid ethyl ester [ No CAS ]

Reference： [1]Journal of the Franklin Institute,1943,vol. 236,p. 316,319

2
[ 5319-77-7 ]
[ 594-42-3 ]
[ 94-09-7 ]
[ 69949-82-2 ]

Reference： [1]Journal of Pharmaceutical Sciences,1979,vol. 68,p. 182 - 185

3
[ 28785-06-0 ]
[ 94-09-7 ]
[ 64518-51-0 ]

Reference： [1]Patent: DE2701854,1977,
Chem.Abstr.,1977,vol. 87

4
[ 81765-97-1 ]
[ 94-09-7 ]
4-(2-Methyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-ylamino)-benzoic acid ethyl ester [ No CAS ]

Reference： [1]Pharmazie,1993,vol. 48,p. 585 - 587

5
[ 21344-90-1 ]
[ 94-09-7 ]
2-amino-5-(4-carbethoxyphenylazo)-4-(2-chlorophenyl)thiazole [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,2002,vol. 39,p. 1133 - 1138

6
[ 94-09-7 ]
[ 406233-26-9 ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 1165 - 1181

7
[ 464213-93-2 ]
[ 37091-73-9 ]
[ 94-09-7 ]
[ 464215-05-2 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In dichloromethane;	Example 147 Ethyl N-[5-(5,6-dimethoxy-3-methyl-1,4-benzoquinon-2-yl)methyl-2-acetoxybenzoyl]-4-aminobenzoate Ethyl 4-aminobenzoate (-0.265 g, 1.604 mmol), triethylamine (0.162 g, 1.604 mmol) and <strong>[37091-73-9]2-chloro-1,3-dimethylimidazolinium chloride</strong> (0.271 g, 1.604 mmol) were added to a methylene chloride solution (50 ml) of 5-(5,6-dimethoxy-3-methyl-1,4-benzoquinon-2-yl)methyl-2-acetoxybenzoic acid (0.200 g, 0.535 mmol) and the resulting solution was stirred at room temperature for 12 hours. The reaction solution was poured into ice water and then extracted with methylene chloride. The extract was washed with water and then dried, and the solvent was removed by distillation. The obtained residue was purified by preparative thin-layer chromatography (hexane: ethyl acetate = 1:1) and then recrystallized from ether to obtain the titled compound (0.165 g, 0.316 mmol, 59percent).

Reference： [1]Patent: EP1314712,2003,A1

8
[ 94-09-7 ]
[ 262450-65-7 ]
[ 1343456-51-8 ]

Yield	Reaction Conditions	Operation in experiment
34%	In ethanol; for 2h;Reflux;	Example 662- (3 -Methoxy-5-morpholin-4-yl-phenyl)-3 ,3 -dimethyl- 1 ,2,3 ,4-tetrahydro-quinoline-6- carboxylic acidA mixture of 4-amino-benzoic acid ethyl ester (6.1 g, 36.9 mmol) and 3-bromo-5- methoxy-benzaldehyde (8.0 g, 36.9 mmol) in ethanol (100 mL) was prepared. The reaction mixture was heated to reflux for 2 hours. Then the reaction mixture cooled to room temperature. The solvent was removed in vacuo and the residue was washed with ether to afford 4-[l-(3-bromo-5-methoxy-phenyl)-methylidene]-amino}-benzoic acid ethyl ester (4.5 g, 34%) as a white solid: LC/MS m/e calcd for Ci7Hi6BrN03 M+: 362.2, observed: 362.1.
34%	In ethanol; for 2h;Reflux;	A mixture of 4-amino-benzoic acid ethyl ester (6.1 g, 36.9 mmol) and <strong>[262450-65-7]3-bromo-5-methoxy-benzaldehyde</strong> (8.0 g, 36.9 mmol) in ethanol (100 mL) was prepared. The reaction mixture was heated to reflux for 2 hours. Then the reaction mixture cooled to room temperature. The solvent was removed in vacuo and the residue was washed with ether to afford 4-[1-(3-bromo-5-methoxy-phenyl)-methylidene]-amino}-benzoic acid ethyl ester (4.5 g, 34%) as a white solid: LC/MS m/e calcd for C17H16BrNO3 M+: 362.2, observed: 362.1

Reference： [1]Patent: WO2011/128251,2011,A1 .Location in patent: Page/Page column 147-148
[2]Patent: US2011/257151,2011,A1 .Location in patent: Page/Page column 55

9
[ 94-09-7 ]
[ 582-80-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 39 - 44
[2]Patent: CN106588914,2017,A
[3]Patent: CN106588913,2017,A
[4]Patent: CN106317057,2017,A

10
[ 34259-99-9 ]
[ 94-09-7 ]
ethyl (4-thiazol-4-ylamino)benzoate [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2017,vol. 56,p. 10569 - 10572
Angew. Chem.,2017,vol. 129,p. 10705 - 10708,4

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Isomers

Technical Information

? Acyl Group Substitution ? Bouveault-Blanc Reduction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chan-Lam Coupling Reaction ? Complex Metal Hydride Reductions ? Ester Cleavage ? Hydride Reductions ? Leuckart-Wallach Reaction ? Mannich Reaction ? Petasis Reaction ? Preparation of Amines ? Reactions of Amines ? Reactions with Organometallic Reagents ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Vilsmeier Reagent ? Ugi Reaction

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Similar Product of
[ 94-09-7 ]

A152330[ 23239-88-5 ]

Ethyl 4-aminobenzoate hydrochloride

Reason: Free-salt

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P351	Rinse cautiously with water for several minutes.
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P361	Remove/Take off immediately all contaminated clothing.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
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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.
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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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P401
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[ CAS No. 94-09-7 ] {[proInfo.proName]}

Quality Control of [ 94-09-7 ]

Related Doc. of [ 94-09-7 ]

Product Citations

Product Details of [ 94-09-7 ]

Calculated chemistry of [ 94-09-7 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 94-09-7 ]

Application In Synthesis of [ 94-09-7 ]

[ 94-09-7 ] Synthesis Path-Upstream 1~2

[ 94-09-7 ] Synthesis Path-Downstream 1~10

Technical Information

Similar Product of [ 94-09-7 ]

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Similar Product of
[ 94-09-7 ]