[ CAS No. 35472-56-1 ] {[proInfo.proName]}

Name: 35472-56-1|Ethyl 2-(methylamino)benzoate|95%
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3d Animation Molecule Structure of 35472-56-1

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Quality Control of [ 35472-56-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 35472-56-1 ]

SDS Specification

Alternatived Products of [ 35472-56-1 ]

Product Details of [ 35472-56-1 ]

CAS No. :	35472-56-1	MDL No. :	MFCD11174593
Formula :	C₁₀H₁₃NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WBSWYVBUGLBCOV-UHFFFAOYSA-N
M.W :	179.22	Pubchem ID :	101365
Synonyms :

Calculated chemistry of [ 35472-56-1 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.83
TPSA :	38.33 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	3.24
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.153 mg/ml ; 0.000851 mol/l
Class :	Soluble
Log S (Ali) :	-3.72
Solubility :	0.0343 mg/ml ; 0.000191 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.0866 mg/ml ; 0.000483 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Safety of [ 35472-56-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 35472-56-1 ]

* 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 [ 35472-56-1 ]
Downstream synthetic route of [ 35472-56-1 ]

[ 35472-56-1 ] Synthesis Path-Upstream 1~25

1
[ 64-17-5 ]
[ 119-68-6 ]
[ 35472-56-1 ]

Yield	Reaction Conditions	Operation in experiment
100%	for 20 h; Inert atmosphere; Reflux	Concentrated sulfuric acid (2 mL, 37 mmol, 98percent) was added to a stirred solution of 2-(methylamino)-benzoic acid 7 (1.1 g, 7.5 mmol) in anhydrous ethanol (16.5 mL). The solution was refluxed for 20 hours, or until the reaction was complete. The solvent was removed under reduced pressure and the residue was re-dissolved in water (20 mL) and neutralised with sodium hydroxide (5 M). The aqueous phase was extracted with chloroform (3 x 20 mL), the organic layers were combined, washed with brine (40 mL), dried over anhydrous magnesium sulfate and the solvent evaporated to yield a brown oil 8 in quantitative yield (1.3 g, 7.5 mmol, 100percent). Rf 0.40 (1/10 v/v ethyl acetate/hexane); IR (ZnSe cell, oil) vmax: 3378 (w, aromatic R2NH), 2981, 2906 (w, C-H), 1677 (s, C=O), 1579, 1517 (m, aromatic C=C), 1233 (s, aromatic R2NH, ester C-O), 1125, 1085 (m, aromatic C=C) cm-1; 1H NMR (300 MHz, d6-DMSO): δ 7.79 (1H, dd, 3J6-5 = 8.1 Hz, 4J6-4 = 1.4 Hz, 6-CH), 7.56 (1H, br, d, 3JNH-10 = 4.2 Hz, NH) 7.40 (1H, ddd, 3J5-6 ~ 3J5-4 = 7.8 Hz, 4J5-3=1.2 Hz, 5-CH), 6.71 (1H, d, 3J3-4 = 8.4 Hz, 3-CH), 6.57 (1H, dd, 3J4-3 ~ 3J4-5 = 7.8 Hz, 4-CH), 4.25 (2H, q, 3J8-9 = 7.02 Hz, 8-CH2-), 2.91 (3H, d, 3J10-NH = 5.1 Hz, 10-CH3), 1.30 (3H, t, 3J9-8 = 7.2 Hz, 9-CH3) ppm; 13C NMR (125 MHz, CDCl3): δ 168.0 (7-C=O), 151.4 (2-C), 133.8 (4-CH), 130.9 (6-CH), 113.6 (5-CH), 110.0 (3-CH), 109.5 (1-C), 59.5 (8-CH2-), 28.8 (10-CH3), 13.7 (9-CH3) ppm; LRMS (+ ESI) m/z: 180 ([M + H]+, 100percent), 162 ([M – C3H5O2 + MeOH + Na + H]+ 56percent), 134 ([M - OCH2CH3]+, 47percent), 130 ([M - (CO2CH2CH3) + Na + H]+, 48percent)

Reference： [1] European Journal of Medicinal Chemistry, 2015, vol. 95, p. 29 - 34
[2] Chemische Berichte, 1901, vol. 34, p. 1645
[3] Chem. Zentralbl., 1906, vol. 77, # II, p. 1007
[4] Chemische Berichte, 1920, vol. 53, p. 2354
[5] Archiv der Pharmazie (Weinheim, Germany), 1925, p. 494
[6] Organic and Biomolecular Chemistry, 2011, vol. 9, # 20, p. 7113 - 7125

2
[ 64-17-5 ]
[ 10328-92-4 ]
[ 35472-56-1 ]

Reference： [1] Journal of the American Chemical Society, 2012, vol. 134, # 42, p. 17490 - 17493,4

3
[ 64-17-5 ]
[ 201230-82-2 ]
[ 100-61-8 ]
[ 35472-56-1 ]

Reference： [1] Organic Letters, 2015, vol. 17, # 6, p. 1397 - 1400
[2] Journal of Organic Chemistry, 2015, vol. 80, # 2, p. 1258 - 1263

4
[ 10328-92-4 ]
[ 122-51-0 ]
[ 35472-56-1 ]

Reference： [1] Organic Letters, 2018,

5
[ 100-61-8 ]
[ 35472-56-1 ]

Reference： [1] Journal of the American Chemical Society, 2012, vol. 134, # 42, p. 17490 - 17493,4
[2] Journal of the American Chemical Society, 2012, vol. 134, # 42, p. 17490 - 17493,4
[3] Journal of the American Chemical Society, 2012, vol. 134, # 42, p. 17490 - 17493,4

6
[ 55426-74-9 ]
[ 35472-56-1 ]

Reference： [1] Advanced Synthesis and Catalysis, 2017, vol. 359, # 4, p. 687 - 692

7
[ 76393-16-3 ]
[ 72368-50-4 ]
[ 35472-56-1 ]
[ 29055-08-1 ]

Reference： [1] Organic Letters, 2016, vol. 18, # 11, p. 2750 - 2753

8
[ 118-48-9 ]
[ 35472-56-1 ]

Reference： [1] Organic Letters, 2018,

9
[ 64-17-5 ]
[ 201230-82-2 ]
[ 100-61-8 ]
[ 35472-56-1 ]
[ 10328-92-4 ]

Reference： [1] Journal of Organic Chemistry, 2015, vol. 80, # 2, p. 1258 - 1263

10
[ 79228-33-4 ]
[ 35472-56-1 ]

Reference： [1] Journal of Organic Chemistry, 1987, vol. 52, # 16, p. 3699 - 3701

11
[ 33923-02-3 ]
[ 35472-56-1 ]
[ 85-91-6 ]

Reference： [1] Journal of Organic Chemistry, 1987, vol. 52, # 16, p. 3699 - 3701

12
[ 616-38-6 ]
[ 87-25-2 ]
[ 35472-56-1 ]

Reference： [1] Journal of Organic Chemistry, 2003, vol. 68, # 19, p. 7374 - 7378

13
[ 23310-36-3 ]
[ 64-17-5 ]
[ 35472-56-1 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1984, vol. 21, p. 369 - 373

14
[ 87-25-2 ]
[ 74-88-4 ]
[ 35472-56-1 ]

Reference： [1] Journal fuer Praktische Chemie (Leipzig), 1891, vol. <2> 43, p. 444
[2] Tetrahedron Letters, 1990, vol. 31, # 20, p. 2869 - 2972

15
[ 62-53-3 ]
[ 35472-56-1 ]

Reference： [1] Journal of Organic Chemistry, 2015, vol. 80, # 2, p. 1258 - 1263

16
[ 3422-01-3 ]
[ 35472-56-1 ]

Reference： [1] Journal of Organic Chemistry, 2015, vol. 80, # 2, p. 1258 - 1263

17
[ 28131-24-0 ]
[ 35472-56-1 ]

Reference： [1] Journal of Organic Chemistry, 2015, vol. 80, # 2, p. 1258 - 1263

18
[ 118-92-3 ]
[ 35472-56-1 ]

Reference： [1] European Journal of Medicinal Chemistry, 2015, vol. 95, p. 29 - 34

19
[ 62-53-3 ]
[ 35472-56-1 ]
[ 10328-92-4 ]

Reference： [1] Journal of Organic Chemistry, 2015, vol. 80, # 2, p. 1258 - 1263

20
[ 3422-01-3 ]
[ 35472-56-1 ]
[ 10328-92-4 ]

Reference： [1] Journal of Organic Chemistry, 2015, vol. 80, # 2, p. 1258 - 1263

21
[ 28131-24-0 ]
[ 35472-56-1 ]
[ 10328-92-4 ]

Reference： [1] Journal of Organic Chemistry, 2015, vol. 80, # 2, p. 1258 - 1263

22
[ 141814-27-9 ]
[ 87-25-2 ]
[ 35472-56-1 ]
[ 55426-74-9 ]

Reference： [1] Journal of Organic Chemistry, 2005, vol. 70, # 7, p. 2476 - 2485

23
[ 2621-79-6 ]
[ 35472-56-1 ]
[ 10541-82-9 ]

Reference： [1] Bulletin de la Societe Chimique de France, 1988, # 4, p. 671 - 680

24
[ 4214-38-4 ]
[ 10328-92-4 ]
[ 35472-56-1 ]
[ 81235-51-0 ]

Reference： [1] Synlett, 2007, # 8, p. 1269 - 1273

25
[ 76393-16-3 ]
[ 72368-50-4 ]
[ 35472-56-1 ]
[ 29055-08-1 ]

Reference： [1] Organic Letters, 2016, vol. 18, # 11, p. 2750 - 2753

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Yield	Reaction Conditions	Operation in experiment
	In toluene;	EXAMPLE 26 3-[2-(cis-6-Methoxy-2,3,3a,4,5,9b-hexahydro-[1H]-benz[e]isoindol-1-yl)ethyl]-1-methyl-quinazoline-2,4(1H,3H)-dione hydrochloride N-Methyl-2-carboethoxyaniline (5.0 g, 28 mmol) was treated with 2-chloroethylisocyanate (2.86 mL, 28 mmol) at reflux in toluene for 18 hours. The reaction was cooled to 25 C., and the crystalline product was collected by filtration to yield the intermediate 1-methyl-3-(2-chloroethyl)-quinazoline-2-4-dione.
	In toluene;	EXAMPLE 26 3-[2-(cis-6-Methoxy-2,3,3a,4,5,9b-hexahydro-[1H]-benz[e]isoindol-1-yl)ethyl]-1-methyl-quinazoline-2,4(1H,3H)-dione hydrochloride N-Methyl-2-carboethoxyaniline (5.0 g, 28 mmol) was treated with 2-chloroethylisocyanate (2.86 mL, 28 mmol) at reflux in toluene for 18 hours. The reaction was cooled to 25 C., and the crystalline product was collected by filtration to yield the intermediate 1-methyl-3-(2-chloroethyl)quinazoline-2-4dione.

Yield	Reaction Conditions	Operation in experiment
93%	With N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; at 50℃; for 6h;	A mixture of <strong>[35472-56-1]ethyl 2-(methylamino)benzoate</strong> (1.44 g, 8.0 mmol), DIEA (2.8 mL, 16.0 mmol) and 2,4-dichloro-5-nitropyrimidine (2.30 g, 12.0 mmol) in 40 mL of dioxane was heated at 50 0C for 6h. After the reaction was complete as monitored by TLC, the reaction solution was concentrated and the residue was purified by silica-gel column chromatography with ethyl acetae and hexane (1/20, v/v) to give the title compound IV-1-a (2.51 g, 93%), MS (ESI) m/z 337 (M+H)+.
93%	With N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; at 50℃; for 6h;	A mixture of <strong>[35472-56-1]ethyl 2-(methylamino)benzoate</strong> (1.44 g, 8.0 mmol),diisopropylethylamine (DIEA) (2.8 mL, 16.0 mmol) and 2,4-dichloro-5- nitropyrimidine (2.30g, 12.0 mmol) in dioxane (40 mL) was heated at 50C for 6 hours. After the reaction was complete as monitored by thin layer chromatography (TLC), the reaction solution was concentrated and the residue was purified by silica- gel column chromatography with ethyl acetate and hexane (1/20, v/v) to give the title compound (2.51 g, 93%). NMR (600 MHz, CDC13) delta 8.44 (s, 1H), 8.02 (d, J = 7.2 Hz, 1H), 7.59 (t, J = 7.2 Hz, 1H), 7.44 (t, J = 7.2 Hz, 1H), 7.22 (d, J = 7.8 Hz, 1H), 4.28-4.18 (m, 2H), 3.58 (s, 3H), 1.29 (t, J = 7.2 Hz, 3H).13C NMR (150 MHz, CDC13) delta 164.4, 160.8, 157.0, 155.2, 142.8, 134.1, 132.5, 128.9, 127.7, 61.6, 42.0, 14.0. MS (ESI) m z 337 (M+H)+
57%	With N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; at 50 - 55℃; for 6h;Inert atmosphere;	Ethyl 2-(methylamino) benzoate 8 (1.4 g, 7.8 mmol) was combined with 2,4-dichloro-5-nitropyrimidine 12 (2.3 g, 11.7 mmol) and N,N-diisopropylethylamine (2.65 mL, 15.6 mmol) in 1,4-dioxane (40 mL). The orange solution was stirred at 50-55 C for 6 h or until the reaction was complete. The reaction was concentrated under reduced pressure and purified by silica gel chromatography (1/10 v/v ethyl acetate/hexane) to yield orange oil 9 (1.5 g, 4.5 mmol, 57%).Rf 0.16 (1/10 v/v ethyl acetate/hexane); 1H NMR (300 MHz, CDCl3): delta 8.46 (1H, s, 6-CH), 8.03 (1H, d, 3J13-11 = 7.8 Hz,13-CH), 7.60 (1H, dd, 3J11-10~3J11-12 = 7.4 Hz, 11-CH), 7.44 (1H, dd, 3J12-13~3J12-11 = 7.7 Hz, 12-CH), 7.22 (1H, d, 3J10-11 = 7.8 Hz,10-CH), 4.24 (2H, m, 15-CH2-), 3.57 (3H, d, 4J17-10= 3.3Hz, 17-CH3), 1.30 (3H, t, 3J16-15= 7.2 Hz, 16-CH3).

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
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

[ CAS No. 35472-56-1 ] {[proInfo.proName]}

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[ 35472-56-1 ] Synthesis Path-Upstream 1~25

[ 35472-56-1 ] Synthesis Path-Downstream 1~67

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Aryls

Esters

Amines

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[ 35472-56-1 ]