[ CAS No. 127373-66-4 ] {[proInfo.proName]}

Name: 127373-66-4|(2-((4-(Pivaloyloxy)phenyl)sulfonamido)benzoyl)glycine|98%
Brand: Ambeed
SKU: A310710
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2D 3D

Structure of 127373-66-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 127373-66-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 127373-66-4 ]

SDS Specification

Alternatived Products of [ 127373-66-4 ]

Product Details of [ 127373-66-4 ]

CAS No. :	127373-66-4	MDL No. :	MFCD00889071
Formula :	C₂₀H₂₂N₂O₇S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BTGNGJJLZOIYID-UHFFFAOYSA-N
M.W :	434.46	Pubchem ID :	107706
Synonyms :	ONO5046;LY544349;EI546	Chemical Name :	(2-((4-(Pivaloyloxy)phenyl)sulfonamido)benzoyl)glycine

Calculated chemistry of [ 127373-66-4 ]

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	108.79
TPSA :	147.25 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	3.14
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	2.34

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.07
Solubility :	0.0368 mg/ml ; 0.0000847 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.78
Solubility :	0.000726 mg/ml ; 0.00000167 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.46
Solubility :	0.00151 mg/ml ; 0.00000347 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.01

Safety of [ 127373-66-4 ]

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 [ 127373-66-4 ]

* 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 [ 127373-66-4 ]

[ 127373-66-4 ] Synthesis Path-Downstream 1~16

1
[ 150374-98-4 ]
[ 127373-66-4 ]

Yield	Reaction Conditions	Operation in experiment
94.5%	With palladium 10% on activated carbon; hydrogen; In methanol; at 20 - 25℃; under 2280.15 Torr; for 2h;Autoclave;	Pivalic acid 4- (N- (2- (2- (benzyloxy) -2-oxoethylcarbamoyl) phenyl) sulfamoyl) phenyl (11) (2.0 g, 0.0038 mol) obtained according to Example 10,A mixture of methanol (20 ml) and 10% Pd / C (0.20 g)Into a steel autoclave,Stirring is continued for 2 hours at 20 ~ 25 C under hydrogen atmosphere (3 atm). The mixture was filtered,Wash the filter thoroughly with methanol. Methanol,Replace with toluene (7 ml) as a solvent. The mixture is kept stirring at 0-5 C. for about 30 minutes. 1.56 g (94.5%) of a white solid are obtained.
	palladium; In methanol;	Example 2 N-[o-(p-pivaloyloxybenzenesulfonylamino)benzoyl]glycine STR22 The mixture of the compound obtained in Example 1 (3.70 g), methanol (40 ml) and 10% palladium on carbon (390 mg) was stirred for three hours under an atmospheric pressure of hydrgen at room temperature. The reaction solution was filtered through celite and concentrated under reduced pressure to give the title compound (2.91 g) as a white powder having the following physical data. TLC: Rf 0.14 (chloroform: methanol: acetic acid=100:5:1); IR (cm-1): nu 3432, 2978, 1749, 1722, 1647, 1524, 1493, 1453, 1407; NMR (CDCl3 +CD3 OD) delta (ppm): 7.77 (2H, d, J=8.5 Hz), 7.63 (1H, d J=7.5 Hz), 7.63 (1H, d, J=7.5 Hz), 7.46 (1H t, J=7.5 Hz), 7.15 (2H, d, J=8.5 Hz), 7.13 (1H, t, J=7.5 Hz). 3.98 (2H, s), 1.35 (9H, s).

Reference： [1]Patent: JP5746484,2015,B2 .Location in patent: Paragraph 0003; 0015; 0055; 0056; 0057; 0058; 0059
[2]Bioorganic and Medicinal Chemistry,1996,vol. 4,p. 2115 - 2134
[3]Patent: US5359121,1994,A

3
[ 3282-30-2 ]
3β-hydroxy-5α-cholestanone-(7) [ No CAS ]
[ 127373-66-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1996,vol. 4,p. 2115 - 2134

4
[ 825-90-1 ]
[ 127373-66-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1996,vol. 4,p. 2115 - 2134
[2]Patent: JP5746484,2015,B2
[3]Patent: JP5746484,2015,B2

5
[ 150374-99-5 ]
[ 127373-66-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1996,vol. 4,p. 2115 - 2134
[2]Patent: JP5746484,2015,B2

6
p-pivaloyloxybenzenesulfonic acid sodium salt [ No CAS ]
[ 127373-66-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1996,vol. 4,p. 2115 - 2134
[2]Patent: JP5746484,2015,B2

7
[ 1094231-79-4 ]
[ 127373-66-4 ]
N-[2-[(4-hydroxyphenyl)sulfonylamino]benzoyl]aminoacetic acid [ No CAS ]

Reference： [1]Synthetic Communications,2008,vol. 38,p. 1718 - 1724

8
[ 526-21-6 ]
[ 150374-99-5 ]
[ 127373-66-4 ]

Reference： [1]Synthetic Communications,2008,vol. 38,p. 1718 - 1724
[2]Patent: WO2018/195486,2018,A1 .Location in patent: Sheet 12/33

9
[ 88192-19-2 ]
[ 127373-66-4 ]
C₂₃H₂₈N₆O₆S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 1,1'-carbonyldiimidazole; In tetrahydrofuran;	To facilitate the conjugation of these small molecules to the polyacrylic acid-coated iron oxide nanoparticles, the small molecules were coupled to an azide linker (3-azide propylamine) through their respective carboxylic acid groups using carbonyldiimidazole chemistry yielding a series of 30 azide-conjugated small molecules (Table 3).

Reference： [1]Patent: US2015/87605,2015,A1 .Location in patent: Paragraph 0122

10
[ 3282-30-2 ]
[ 127373-66-4 ]

Reference： [1]Patent: JP5746484,2015,B2
[2]Patent: JP5746484,2015,B2

11
[ 3282-30-2 ]
[ 825-90-1 ]
benzyl 2-(2-aminobenzamido)acetate [ No CAS ]
[ 127373-66-4 ]

Yield	Reaction Conditions	Operation in experiment
73.6%		Sodium 4-hydroxybenzenesulfonate (3) (0.50 g, 0.0025 mol),A solution of DCM (3 ml) and TEA (0.50 g, 0.0049 mol)The addition to pivaloyl chloride (0.42 g, 0.0035 mol)Dropwise with magnetic stirring at 20 to 25 C. in about 5 minutes. The mixtureWhile monitoring by HPLC,Stirring is continued for 2 hours at 20 - 25 C. After completion of the reaction,DMF (0.055 g, 0.00075 mol) was added,next,Thionyl chloride (0.39 g, 0.0032 mol) is added dropwise at 20-25 C. over 15 minutes. The mixtureWhile monitoring by HPLC,Stirring is continued for 2 hours at this temperature. After completion of the reaction,The solvent was evaporated off under reduced pressure,Toluene (5 ml) was added,The salt was filtered off,Dichloromethane (3 ml) is added. The resulting solutionnext,To a suspension of benzyl 2- (2-aminobenzamido) acetate (10) (0.5 g, 0.0018 mol) prepared according to Example 8 in dichloromethane (4 ml) and pyridine (0.43 g, 0.0054 mol) was added 20 At ~ 25 C in about 30 minutes. While monitoring the mixture by HPLC,Stirring is continued for 3 hours. After completion of the reaction,Water (5 ml) was added,Separate the mixture. The organic phase was washed with waternext,Wash with 10% hydrochloric acid (5 ml) and saturated aqueous NaCl solution (5 ml). The solvent was changed to methanol (10 ml)Add 10% Pd / C (0.10 g). The suspension was placed in a steel laboratory autoclave,Stirring is continued for 2 hours at 20 ~ 25 C under hydrogen atmosphere (3 atm). The mixture was filtered,Wash the filter thoroughly with methanol. The solvent is replaced by toluene (3 ml). The mixture is kept stirring at 0-5 C. for about 30 minutes. 0.80 g (73.6%) of a white solid is obtained.

Reference： [1]Patent: JP5746484,2015,B2 .Location in patent: Paragraph 0003; 0006; 0009; 0015; 0060; 0061

12
[ 118-48-9 ]
[ 127373-66-4 ]

Reference： [1]Patent: JP5746484,2015,B2
[2]Patent: JP5746484,2015,B2
[3]Patent: JP5746484,2015,B2
[4]Patent: JP5746484,2015,B2
[5]Patent: WO2018/195486,2018,A1

13
benzyl 2-(2-aminobenzamido)acetate [ No CAS ]
[ 127373-66-4 ]

Reference： [1]Patent: JP5746484,2015,B2

14
[ 127373-66-4 ]
sodium N-[2-[4-(2,2-dimethylpropionyloxy)phenylsulfonyl amino]benzoyl]aminoacetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
84.1%	With sodium hydroxide; In tetrahydrofuran; at 0 - 5℃; for 1h;	A solution of Cibelestat (1) (0.60 g, 0.0014 mol) obtained in Example 13 in THF (3 ml)The addition to 5 N NaOH (0.29 ml, 0.0014 mol)Dropwise at 0 to 5 C. The mixture was kept stirring at this temperature for 1 hour,next,The solvent is evaporated off under reduced pressure. The residue was crystallized from water (3 ml)Filter at 0-5 C,Wash with cold water,Dry at 25 C under reduced pressure. 0.60 g (84.1%) of a white solid is obtained

Reference： [1]Patent: JP5746484,2015,B2 .Location in patent: Paragraph 0003; 0006; 0009; 0015; 0065; 0066; 0067

15
C₁₉H₁₈ClN₃O [ No CAS ]
[ 127373-66-4 ]
C₃₉H₃₈ClN₅O₇S [ No CAS ]

Reference： [1]Patent: WO2018/195486,2018,A1 .Location in patent: Sheet 12/33

16
[ 5973-34-2 ]
[ 127373-66-4 ]

Reference： [1]Patent: WO2018/195486,2018,A1

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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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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.
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 127373-66-4 ] {[proInfo.proName]}

Quality Control of [ 127373-66-4 ]

Related Doc. of [ 127373-66-4 ]

Product Details of [ 127373-66-4 ]

Calculated chemistry of [ 127373-66-4 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 127373-66-4 ]

Application In Synthesis of [ 127373-66-4 ]

[ 127373-66-4 ] Synthesis Path-Downstream 1~16

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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