[ CAS No. 2297-06-5 ] {[proInfo.proName]}

Name: 2297-06-5|Methyl 4-amino-2-sulfamoylbenzoate|98%
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SKU: A151739
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Quality Control of [ 2297-06-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 2297-06-5 ]

Product Details of [ 2297-06-5 ]

CAS No. :	2297-06-5	MDL No. :	MFCD22421606
Formula :	C₈H₁₀N₂O₄S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UCCAGURECWZRSG-UHFFFAOYSA-N
M.W :	230.24	Pubchem ID :	10977277
Synonyms :

Calculated chemistry of [ 2297-06-5 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.12
TPSA :	120.86 Å²

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) :	-8.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	-0.67
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	-0.82
Consensus Log Po/w :	0.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.94
Solubility :	26.2 mg/ml ; 0.114 mol/l
Class :	Very soluble
Log S (Ali) :	-1.39
Solubility :	9.29 mg/ml ; 0.0404 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	4.71 mg/ml ; 0.0205 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Safety of [ 2297-06-5 ]

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 [ 2297-06-5 ]

* 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 [ 2297-06-5 ]
Downstream synthetic route of [ 2297-06-5 ]

[ 2297-06-5 ] Synthesis Path-Upstream 1~5

1
[ 22952-24-5 ]
[ 2297-06-5 ]

Reference： [1] Journal of Agricultural and Food Chemistry, 2017, vol. 65, # 35, p. 7661 - 7668

2
[ 2297-01-0 ]
[ 2297-06-5 ]

Reference： [1] Journal of Agricultural and Food Chemistry, 2017, vol. 65, # 35, p. 7661 - 7668

3
[ 99-55-8 ]
[ 2297-06-5 ]

Reference： [1] Journal of Agricultural and Food Chemistry, 2017, vol. 65, # 35, p. 7661 - 7668

4
[ 121-02-8 ]
[ 2297-06-5 ]

Reference： [1] Journal of Agricultural and Food Chemistry, 2017, vol. 65, # 35, p. 7661 - 7668

5
[ 6269-91-6 ]
[ 2297-06-5 ]

Reference： [1] Journal of Agricultural and Food Chemistry, 2017, vol. 65, # 35, p. 7661 - 7668

[ 2297-06-5 ] Synthesis Path-Downstream 1~42

2
[ 2297-06-5 ]
methyl 2-(aminosulfonyl)4-hydrazinobenzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
2.76 g (86%)	With stannous chloride; sodium hydrogencarbonate; sodium nitrite; In hydrogenchloride; water;	(1) Synthesis of methyl 2-(aminosulfonyl)4-hydrazinobenzoate (Compound No. V4): To a mixture of 6 ml of 35% hydrochloric acid and 6 ml of water, 3 g of <strong>[2297-06-5]methyl 4-amino2-(aminosulfonyl)-benzoate</strong> were added, followed by stirring at room temperature for 5 minutes. The reaction mixture was then cooled with ice water, followed by the addition of 3 ml of an aqueous solution o 0.95 g of sodium nitrite under stirring over 2 minutes to conduct diazotization. In 6.52 ml of 35% hydrochloric acid, 6.78 g of stannous chloride were dissolved. The resulting solution was cooled with ice water and stirred, followed by the addition of the diazotized compound prepared above. After the resultant mixture was stirred for 20 minutes, it was left over for 15 hours in a refrigerator. The reaction mixture was then transferred into a 3-l beaker, to which 38 g of sodium bicarbonate were then added under stirring to adjust the pH to 6. The mixture thus prepared was then extracted twice with 300 ml of methyl acetate. The extract was dried over sodium sulfate, and methyl acetate was distilled off to obtain a pale yellow solid. Yield: 2.76 g (86%). Melting point: 168-170 C. Its physicochemical properties are shown in Table 6.

Reference： [1]Patent: US5059238,1991,A

3
[ 766-39-2 ]
[ 2297-06-5 ]
methyl 2-(aminosulfonyl)-4-(2,5-dihydro-3,4-dimethyl-2,5-dioxo-1H-pyrrol-1-yl)benzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
43%	In (2S)-N-methyl-1-phenylpropan-2-amine hydrate; acetic acid;	SYNTHESIS EXAMPLE 5 Synthesis of preparation intermediate, methyl 2-(aminosulfonyl)-4-(2,5-dihydro-3,4-dimethyl-2,5-dioxo-1H-pyrrol-1-yl)benzoate (Compound No. II-B-4) In 3 ml of acetic acid, 1 mmol of methyl 4-amino-2-(aminosulfonyl)benzoate and 1.05 mmol of 2,3-dimethylmaleic anhydride were stirred at 80 C. for 40 hours. Acetic acid was then distilled off from the reaction mixture, followed by the addition of 20 ml of ice water to the oily residue. After the mixture thus formed was stirred for 2 hours, the resulting precipitate was collected by filtration and then dried in air. Yield: 43%. Its physiocochemical properties are shown in Table 8.

Reference： [1]Patent: US5127937,1992,A

4
[ 22952-24-5 ]
[ 2297-06-5 ]

Reference： [1]Journal of Agricultural and Food Chemistry,2017,vol. 65,p. 7661 - 7668
[2]Carbohydrate Research,2019,vol. 476,p. 65 - 70

5
[ 2297-01-0 ]
[ 2297-06-5 ]

Yield	Reaction Conditions	Operation in experiment
99%	With palladium 10% on activated carbon; hydrogen; In methanol; at 20℃; for 1.0h;	Under anhydrousand inert argon atmosphere, methyl-4-nitro-2-sulfamoylbenzoate (3)(716 mg, 2.75 mmol, 1 equiv) was dissolved in 50 mL dry MeOH andhydrogenated at 1 atm over 10% Pd/C (50 mg) at rt. The reaction wascomplete by TLC after 1 h (hexane/EtOAc 3:7). The reaction mixturewas filtered through a Celite pad, which was then washed with MeOH.Evaporation of the solvent under reduced pressure quantitatively affordedthe desired compound 4, used without further purification. Lightyellow solid (627 mg, yield 99%). 1H NMR (300 MHz, (CD3)2CO) delta 7.72(d, J=8.5 Hz, 1H), 7.39 (d, J=2.4 Hz, 1H), 6.83 (dd, J=8.5, 2.4 Hz,1H), 6.63 (br s, 2H), 5.84 (br s, 2H), 3.85 (s, 3H); 13C NMR (75 MHz,(CD3)2CO) delta 168.3, 153.3, 145.8, 134.5, 116.0, 115.5, 114.4, 52.7;HRMS (ESI) of C8H10N2O4S [M]: calcd for [M + Na]+ 253.0253, found253.0261.

Reference： [1]Carbohydrate Research,2019,vol. 476,p. 65 - 70
[2]Journal of Agricultural and Food Chemistry,2017,vol. 65,p. 7661 - 7668

6
[ 2297-06-5 ]
C₁₅H₂₃N₃O₄S [ No CAS ]

Reference： [1]Journal of Agricultural and Food Chemistry,2017,vol. 65,p. 7661 - 7668

7
[ 2297-06-5 ]
C₁₂H₁₈N₂O₄S [ No CAS ]

Reference： [1]Journal of Agricultural and Food Chemistry,2017,vol. 65,p. 7661 - 7668

8
[ 2297-06-5 ]
C₁₅H₂₂N₂O₆S [ No CAS ]

Reference： [1]Journal of Agricultural and Food Chemistry,2017,vol. 65,p. 7661 - 7668

9
[ 2297-06-5 ]
1-(2-methoxycarbonyl-5-diethylaminophenylsulfonyl)-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea [ No CAS ]

Reference： [1]Journal of Agricultural and Food Chemistry,2017,vol. 65,p. 7661 - 7668

10
[ 2297-06-5 ]
[ 4637-24-5 ]
C₁₁H₁₅N₃O₄S [ No CAS ]

Reference： [1]Journal of Agricultural and Food Chemistry,2017,vol. 65,p. 7661 - 7668

11
[ 99-55-8 ]
[ 2297-06-5 ]

Reference： [1]Journal of Agricultural and Food Chemistry,2017,vol. 65,p. 7661 - 7668

12
[ 121-02-8 ]
[ 2297-06-5 ]

Reference： [1]Journal of Agricultural and Food Chemistry,2017,vol. 65,p. 7661 - 7668

13
[ 6269-91-6 ]
[ 2297-06-5 ]

Reference： [1]Journal of Agricultural and Food Chemistry,2017,vol. 65,p. 7661 - 7668

14
[ 2297-06-5 ]
4-[(2-chlorophenyl)acetyl]amino}-N-isobutyl-2-sulfamoylbenzamide [ No CAS ]