[ CAS No. 40800-65-5 ] {[proInfo.proName]}

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Quality Control of [ 40800-65-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 40800-65-5 ]

SDS Specification

Alternatived Products of [ 40800-65-5 ]

Product Details of [ 40800-65-5 ]

CAS No. :	40800-65-5	MDL No. :	MFCD03788450
Formula :	C₁₀H₁₃NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JUKRQDBAJXYXIR-UHFFFAOYSA-N
M.W :	179.22	Pubchem ID :	282796
Synonyms :

Calculated chemistry of [ 40800-65-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.9
TPSA :	52.32 ?2

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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.726 mg/ml ; 0.00405 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.292 mg/ml ; 0.00163 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.9
Solubility :	0.223 mg/ml ; 0.00124 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 40800-65-5 ]

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

Application In Synthesis of [ 40800-65-5 ]

* 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.

Downstream synthetic route of [ 40800-65-5 ]

[ 40800-65-5 ] Synthesis Path-Downstream 1~16

1
[ 30650-90-9 ]
[ 40800-65-5 ]

Yield	Reaction Conditions	Operation in experiment
92%	With palladium 10% on activated carbon; hydrogen; In ethanol; at 20℃;	The compound (2) (10.45 g, 50 mmol) add to 60 ml EtOH of 150 ml single-port in the bottle, by adding 1.0 g 10% Pd/C anhydrous, hydrogen atmosphere react at the room temperature overnight, TLC monitoring basic completion of the reaction, the reaction solution is filtered, wash with methanol three times, the rotary evaporating the concentrated filtrate, to obtain compound (3) 8.2 g, yield: 92.0%
50%	With acetic acid; zinc; at 20℃; for 4h;	Step 1. Synthesis of 4-amino-3-methyl-benzoic acid ethyl ester To a solution of ethyl 3-methyl-4-nitrobenzoate (1.26 g, 6.00 mmol) in 12.0 mL of acetic acid was added zinc dust(s) (1.90 g, 30.0 mmol) in one portion at r.t. The reaction mixture was stirred at r.t. for 4 h then passed through a pad of celite. The filtrate was partitioned between ethyl acetate (100 mL) and saturated NaHCO3(aq) (50 mL). The organic layer was washed with brine (20 mL), dried over MgSO4 and concentrated to give a crude product which was purified by flash chromatography (ethyl acetate:hexane=1:3) to give the desired product as a white solid (540 mg, 50%). 1H NMR (CDCl3, 400 MHz) delta 7.77-7.74 (m, 2H), 6.69 (d, 1H), 4.49 (br s, 2H), 4.32 (q, 2H), 2.21 (s, 3H), 1.36 (t, 3H).

Reference： [1]European Journal of Organic Chemistry,2010,p. 4662 - 4670
[2]Patent: CN108329269,2018,A .Location in patent: Paragraph 0087; 0088; 0093-0095
[3]Patent: US2017/253569,2017,A1 .Location in patent: Paragraph 0367-0368
[4]Chemische Berichte,1895,vol. 28,p. 597
[5]Journal of the American Chemical Society,2018,vol. 140,p. 12457 - 12468

2
[ 40800-65-5 ]
3-methyl-4-sulfinylamino-benzoic acid ethyl ester [ No CAS ]

Reference： [1]Chemische Berichte,1895,vol. 28,p. 597

3
[ 40800-65-5 ]
[ 112-82-3 ]
[ 86410-39-1 ]

Reference： [1]Journal of Medicinal Chemistry,1983,vol. 26,p. 1393 - 1411

4
[ 2486-70-6 ]
[ 40800-65-5 ]

Reference： [1]Helvetica Chimica Acta,1979,vol. 62,p. 271 - 303

5
[ 40800-65-5 ]
[ 108-24-7 ]
[ 70204-39-6 ]

Reference： [1]Helvetica Chimica Acta,1979,vol. 62,p. 271 - 303

Yield	Reaction Conditions	Operation in experiment
87%		B. Ethyl 3-methyl-4-aminobenzoate A mixture of the product prepared accordIng to Example 1050e Part A (183.96 g, 880 mol), tin (II) chloride hydrate (1025 g, 4.54 mol) and ethanol (3500 mL) was heated at reflux for 2 h. The mixture was cooled and diluted with water (3500 mL) and the pH was adjusted to 8.5. The mixture was diluted further with additional water, and extracted with ethyl acetate. The organic extracts were dried (MgSO4), filtered and concentrated to provide the title product (136.62 g, 87%) as an off-white solid: mp 76-78 C.; 1 H NMR (CDCl3) delta 7.78 (s, 1H), 7.76 (d, 1H), 6.63 (d, 1H), 4,31 (q, 2H), 3.99 (bs, 2H), 2.19 (s, 3H), 1.38 (t, 3H); High resolution mass spectrum (NH3 --CI) calculated (M+H+) 180.1025, found 180.1023.
87%		B. Ethyl 3-methyl-4-aminobenzoate. A mixture of the product prepared according to Example E-19 Part A (183.96 g, 880 mmol), tin (II) chloride hydrate (1025 g, 4.54 mol) and ethanol (3500 mL) was heated at reflux for 2 h. The mixture was cooled and diluted with water (3500 mL) and the pH was adjusted to 8.5. The mixture was diluted further with additional water, and extracted with ethyl acetate. The organic extracts were dried (MgSO4), filtered and concentrated to provide the title product (136.62 g, 87%) as an off-white solid, mp 76-78 C.: 1H NMR (CDCl3) d 7.78 (s, 1H), 7.76 (d, 1H), 6.63 (d, 1H), 4.31 (q, 2H), 3.99 (bs, 2H), 2.19 (s, 3H), 1.38 (t, 3H); High resolution mass spectrum (NH3-CI) calculated (M+H+) 180.1025, found 180.1023.

7
[ 7719-09-7 ]
[ 40800-65-5 ]
[ 71-43-2 ]
3-methyl-4-sulfinylamino-benzoic acid ethyl ester [ No CAS ]

Reference： [1]Chemische Berichte,1895,vol. 28,p. 597

8
[ 40800-65-5 ]
[ 108-24-7 ]
[ 808745-05-3 ]

Yield	Reaction Conditions	Operation in experiment
89%	In toluene; at 20 - 90℃; for 2h;	(VI.2) 4-Amino-3-diethylaminomethyl-5-chloro-benzoic acid x HCl; a) Ethyl-4-acetylamino-3-methyl-benzoate; To a suspension of ethyl-4-amino-3-methyl-benzoate (537 g; 3.0 mol; preparation described in Helv. Chim. Acta 62 (1979) 271-303) in 3 litres of toluene is added dropwise acetic anhydride (320 g; 3.14 mol) while stirring at ambient temperature. The reaction mixture is then heated for 2 hours at 85-90C. The crystals formed upon cooling to ambient temperature are filtered off with suction, dried and recrystallized from ethanol. Yield: 590 g (89%) Melting point 133-135C.
	With dmap; In DMF (N,N-dimethyl-formamide); at 20℃; for 4h;	To a solution of <strong>[40800-65-5]ethyl 4-amino-3-methylbenzoate</strong> (7.43 g)in DMF ..(35 ml) were added DMAP (506 mg) and acetic anhydride(4.66 g) at ambient temperature. After stirring for 4 hours,the reaction mixture was diluted with water (40 ml) andextracted with EtOAc (4 x 60 ml). The combined organicextracts were washed with saturated NaHCOs (2 x 30 ml) andbrine (3 x 100 ml) . The organic layer was dried over MgSC>4 andfiltered. Evaporation gave a residue which was triturated withEtOAc - n-hexane to give ethyl 4-(acetylamino)-3-methylbenzoate(4.324 g) as white crystals. The filtrate was evaporated andtriturated with EtOAc - n-hexane to give second crop (1.64 g).NMR(DMSO-d6,8) :. 1.31 (3H, t, J = 7.1Hz), 2.11 (3H, s) , 2.28(3H, s), 4.29 (2H, q, J = 7.1 Hz), 7.7-7.8 (3H, m), 9.37 (1H,br s) .MS: 244 (M+Na). .

Reference： [1]Patent: EP1645556,2006,A1 .Location in patent: Page/Page column 10
[2]Journal of Medicinal Chemistry,2000,vol. 43,p. 41 - 58
[3]Patent: WO2004/108686,2004,A2 .Location in patent: Page 107

9
[ 40800-65-5 ]
[ 244768-32-9 ]
[ 943826-94-6 ]