[ CAS No. 997-55-7 ] {[proInfo.proName]}

Name: 997-55-7|Acetyl-L-aspartic acid|95%
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SKU: A194579
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2D 3D

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Quality Control of [ 997-55-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 997-55-7 ]

SDS Specification

Alternatived Products of [ 997-55-7 ]

Product Details of [ 997-55-7 ]

CAS No. :	997-55-7	MDL No. :	MFCD00020500
Formula :	C₆H₉NO₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OTCCIMWXFLJLIA-BYPYZUCNSA-N
M.W :	175.14	Pubchem ID :	65065
Synonyms :	N-Acetyl-L-aspartic acid

Calculated chemistry of [ 997-55-7 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	37.5
TPSA :	103.7 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) :	-8.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.21
Log Po/w (XLOGP3) :	-1.95
Log Po/w (WLOGP) :	-0.95
Log Po/w (MLOGP) :	-1.09
Log Po/w (SILICOS-IT) :	-1.11
Consensus Log Po/w :	-0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.63
Solubility :	752.0 mg/ml ; 4.29 mol/l
Class :	Highly soluble
Log S (Ali) :	0.29
Solubility :	345.0 mg/ml ; 1.97 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.53
Solubility :	599.0 mg/ml ; 3.42 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Safety of [ 997-55-7 ]

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 [ 997-55-7 ]

* 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 [ 997-55-7 ]
Downstream synthetic route of [ 997-55-7 ]

[ 997-55-7 ] Synthesis Path-Upstream 1~8

1
[ 5269-42-1 ]
[ 75-36-5 ]
[ 997-55-7 ]

Reference： [1] Tetrahedron Letters, 2007, vol. 48, # 13, p. 2315 - 2319

2
[ 41148-79-2 ]
[ 997-55-7 ]

Reference： [1] Journal of the American Chemical Society, 1963, vol. 85, p. 1839 - 1844

3
[ 56-84-8 ]
[ 108-24-7 ]
[ 997-55-7 ]

Reference： [1] Synthetic Communications, 1992, vol. 22, # 2, p. 257 - 264

4
[ 19146-51-1 ]
[ 997-55-7 ]

Reference： [1] Journal of the American Chemical Society, 2009, vol. 131, # 32, p. 11323 - 11325

5
[ 3106-85-2 ]
[ 56-86-0 ]
[ 997-55-7 ]

Reference： [1] Angewandte Chemie - International Edition, 2011, vol. 50, # 10, p. 2307 - 2312

6
[ 56-84-8 ]
[ 17336-14-0 ]
[ 997-55-7 ]

Reference： [1] Journal of Physical Organic Chemistry, 2012, vol. 25, # 11, p. 939 - 945

7
[ 56-84-8 ]
[ 1734-62-9 ]
[ 997-55-7 ]

Reference： [1] Journal of Physical Organic Chemistry, 2012, vol. 25, # 11, p. 939 - 945

8
[ 56-84-8 ]
[ 50-78-2 ]
[ 997-55-7 ]

Reference： [1] Journal of Physical Organic Chemistry, 2012, vol. 25, # 11, p. 939 - 945

[ 997-55-7 ] Synthesis Path-Downstream 1~31

1
[ 41148-79-2 ]
[ 997-55-7 ]

Reference： [1]Journal of the American Chemical Society,1963,vol. 85,p. 1839 - 1844

2
[ 56-84-8 ]
[ 108-24-7 ]
[ 997-55-7 ]

Reference： [1]Synthetic Communications,1992,vol. 22,p. 257 - 264

4
[ 997-55-7 ]
[ 56-81-5 ]
[ 388587-59-5 ]
rac-2-O-(N^α-Ac-L-aspart-1-yl)glycerol [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin Transactions 1 (2001),2001,p. 2063 - 2070

5
[ 997-55-7 ]
[ 23541-50-6 ]
3'-N-[(N-acetyl)-β-aspartyl]-daunomycin [ No CAS ]

Reference： [1]Synthetic Communications,2002,vol. 32,p. 1961 - 1975

6
[ 997-55-7 ]
[ 25316-40-9 ]
3'-N-[(N-acetyl)-β-aspartyl]-doxorubicin [ No CAS ]

Reference： [1]Synthetic Communications,2002,vol. 32,p. 1961 - 1975

7
[ 997-55-7 ]
[ 25316-40-9 ]
3'-N,14-bis[(N-acetyl)-β-aspartyl]-doxorubicin [ No CAS ]

Reference： [1]Synthetic Communications,2002,vol. 32,p. 1961 - 1975

8
[ 997-55-7 ]
[ 29742-67-4 ]
daunomycin-14-(N-acetyl)-β-aspartate hydrochloride [ No CAS ]

Reference： [1]Synthetic Communications,2002,vol. 32,p. 1961 - 1975

9
[ 997-55-7 ]
[ 141473-49-6 ]
[3-{2-acetylamino-3-[3,3-bis-(diethoxy-phosphoryl)-propylcarbamoyl]-propionylamino}-1-(diethoxy-phosphoryl)-propyl]-phosphonic acid diethyl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 2315 - 2319

10
[ 5269-42-1 ]
[ 75-36-5 ]
[ 997-55-7 ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 2315 - 2319

11
[ 997-55-7 ]
{3-[2-acetylamino-3-(3,3-bis-phosphono-propylcarbamoyl)-propionylamino]-1-phosphono-propyl}-phosphonic acid [ No CAS ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 2315 - 2319

12
[ 997-55-7 ]
cis-(+/-)-2-phenylpiperidin-3-ylamine [ No CAS ]
C₂₃H₃₀N₄O₈ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In methanol; at 20 - 50℃; for 2.16667h;	[0044] 7 ml of methanol, 5 mmols of the following optical-active L-aspartic acid derivative, and 0.9 g (5 mmols) of racemic cis-3-amino-2-phenylpiperidine were fed into a 20-ml sample bottle with a stopper and a stirrer, and heated at 50 C. for 10 minutes, then cooled to room temperature, and further stirred for 2 hours. The precipitated crystal was taken out through filtration and dried, and the optical purity of cis-3-amino-2-phenylpiperidine in the salt was determined. The result is given in Table 1. [0045] Optical-active L-aspartic acid derivative [0046] The precipitated crystal was recrystallized in methanol. Thus obtained, the optical purity of optical-active cis-3-amino-2-phenylpiperidine in the salt was 98% d.e.

Reference： [1]Patent: US2004/171836,2004,A1 .Location in patent: Page 5-6

Yield	Reaction Conditions	Operation in experiment
		Preferred examples of which include: ... N-lauroyl hydroxyproline N-octanoyl glycine N-octanoyl hydroxyproline N-hexanoyl glycine N-acetyl aspartic acid N-lauroyl aspartic acid N-palmitoyl aspartic acid N-octanoyl aspartic acid ...
		Preferred mono N-acylated neutral amino acids include: ... N-acetyl methionine N-acetyl tryptophan N-acetyl aspartic acid N-acetyl glutamic acid ...
		Preferred examples of which include: ... N-octanoyl hydroxyproline N-hexanoyl glycine N-acetyl aspartic acid N-lauroyl aspartic acid ...

		Examples of which include: ... N-octanoyl hydroxyproline N-hexanoyl glycine N-acetyl aspartic acid N-lauroyl aspartic acid ...
		Examples of these include:AcetylatedN-acetyl-L-alanine, N-acetyl-L-arginine; N-acetyl-L-asparagine; N-acetyl-L-aspartic acid; N-acetyl-L-cysteine; N-acetyl-L-glutamine; N-acetyl-L-glutamic acid; N-acetylglycine; N-acetyl-L-histidine; ...

14
[ 997-55-7 ]
[ 41148-79-2 ]

Yield	Reaction Conditions	Operation in experiment
88%	With acetic anhydride; at 20 - 80℃; for 5h;	EXAMPLE A Preparation of N-acetyl-L-aspartic anhydride A stirred suspension of <strong>[997-55-7]N-Acetyl-L-aspartic acid</strong> (35.0 g, 199.9 mmol) in acetic anhydride (100 mL, 1.06 mol) was heated to 80 C. for ~1 h until all the solid material had dissolved. The heating bath was removed, and the reaction mixture was stirred 4 h at ambient temperature. The product was collected by filtration and washed with tert-butyl methyl ether to afford N-acetyl-L-aspartic anhydride (27.8 g, 88%) as white crystals, [alpha]D-49.0 (c=2.5, Ac2O).

Reference： [1]Patent: US2006/211869,2006,A1 .Location in patent: Page/Page column 4-5

15
[ 997-55-7 ]
[ 56-35-9 ]
N-acetyl-L-OCOCH₂CHNHCOO-bis(tri-n-butyltin) [ No CAS ]

Reference： [1]Monatshefte fur Chemie,1992,vol. 123,p. 801 - 806

16
copper(II) acetate hydrate [ No CAS ]
[ 997-55-7 ]
(Cu(OOCCH(NHCOCH₃)CH₂COO)(H₂O))2*2H₂O [ No CAS ]

Reference： [1]Inorganic Chemistry,1986,vol. 25,p. 3301 - 3306

17
[ 997-55-7 ]
[ 43200-80-2 ]
[ 1107971-11-8 ]

Yield	Reaction Conditions	Operation in experiment
41%	In methanol; xylene; at 20℃; for 1.16667h;Heating / reflux;Product distribution / selectivity;	Example 3 Preparation of (R)-zopiclone N-acetyl-L-aspartate A three-neck 100 ml flask was charged with 2 g of (+-)-zopiclone (1 eq) and 0.9 g of <strong>[997-55-7]N-acetyl-L-aspartic acid</strong> (1 eq), and a mixture of 29 ml of methanol/xylene (1/1) were added. The reaction mixture was stirred for 10 minutes at room temperature, then heated and maintained for 30 minutes at reflux, and then was cooled and the dispersion was maintained for over 30 minutes at room temperature. The solid product was isolated by filtration and washed with 0.8 ml of methanol and 0.8 ml of xylene. The product was dried under vacuum to obtain 1.18 g of (R)-zopiclone N-acetyl-L-aspartate (41%) as a white solid.
41%	In methanol; xylene; at 20℃; for 1.16667h;Heating / reflux;Product distribution / selectivity;	Example 3 Preparation of (R)-zopiclone N-acetyl-L-aspartate A three-neck 100 ml flask was charged with 2 g of (+-)-zopiclone (1 eq) and 0.9 g of <strong>[997-55-7]N-acetyl-L-aspartic acid</strong> (1 eq), and a mixture of 29 ml of methanol/xylene (1/1) were added. The reaction mixture was stirred for 10 minutes at room temperature, then heated and maintained for 30 minutes at reflux, and then was cooled and the dispersion was maintained for over 30 minutes at room temperature. The solid product was isolated by filtration and washed with 0.8 ml of methanol and 0.8 ml of xylene. The product was dried under vacuum to obtain 1.18 g of (R)-zopiclone N-acetyl-L-aspartate (41%) as a white solid.

Reference： [1]Patent: US2009/36681,2009,A1 .Location in patent: Page/Page column 5
[2]Patent: EP2020403,2009,A1 .Location in patent: Page/Page column 6

18
[ 997-55-7 ]
[ 43200-80-2 ]
[ 1107971-11-8 ]
[ 1107971-15-2 ]

Yield	Reaction Conditions	Operation in experiment
46%; 43%	In methanol; toluene; at 20℃; for 1.21667h;Heating / reflux;Product distribution / selectivity;	Example 4 Preparation of (R)-zopiclone N-acetyl-L-aspartate A three-neck 250 ml flask was charged with 10 g of (+-)-zopiclone (1 eq) and 4.5 g of <strong>[997-55-7]N-acetyl-L-aspartic acid</strong> (1 eq). 87 ml of a mixture of methanol/toluene (1/1) were added. The reaction mixture was stirred for 3 minutes at room temperature, then heated and maintained for 10 minutes at reflux temperature. The dispersion was slowly cooled and maintained for over 1 hour at room temperature. The solid product was isolated by filtration and washed with 10 ml of methanol and 10 ml of toluene. The product was dried under vacuum to obtain 6.7 g of (R)-zopiclone N-acetyl-L-aspartate (46%) as a white solid. Example 5Preparation of (S)-zopiclone N-acetyl-L-aspartate80 ml of methanol/toluene of mother liquors of the preparation of (R)-zopiclone N-acetyl-L-aspartate of the example 4 were distilled at atmospheric pressure and white solid crystallized from the resulting mixture. 20 ml of fresh toluene were added. The mixture was cooled to room temperature and maintained for over 30 minutes at this temperature. The product was isolated by filtration, washed twice with 10 ml of toluene and dried under vacuum to obtain 6.2 g of (S)-zopiclone N-acetyl-L-aspartate (43%) as a white solid.d.e.: 92.3% by chiral HPLC. Water content: 4.3% w/w. Melting point: 173-179 C. [alpha]D20: +93 (c 0.4% w/w acetone). IR (KBr, cm-1): 3436, 3059, 3025, 2968, 1743, 1732, 1724, 1660, 1470, 1377, 1079. 1H-NMR (DMSO-d6, 400 MHz), delta (ppm): 8.98 (1H, d, 2.8 Hz), 8.95 (1H, d, 2.8 Hz), 8.54 (1H, d, 2.8 Hz), 8.38 (1H, d, 9.2 Hz), 8.14 (1H, wide signal), 8.11 (1H, dd, 9.2 Hz, 2.8 Hz), 7.84 (1H, s), 4.48-4.43 (1H, m), 3.48 (1H, wide signal), 3.33 (1H, wide signal) 3.16 (2H, wide signal), 2.63 (1H, dd, 16.4 Hz, 6.4 Hz), 2.52 (1H, dd, 16.4 Hz, 6.8 Hz), 2.41 (1H, wide signal), 2.333 (1H, wide signal), 2.18 (s, 3H),2.17 (1H, wide signal), 1.91 (1H, wide signal), 1.83 (3H, s). 13C-NMR (DMSO-d6, 100 MHz), delta (ppm): 172.7, 171.8, 169.0, 163.1, 155.4, 152.8, 148.6, 148.0, 147.8, 146.6, 143.4, 138.6, 127.0, 116.1, 79.1, 53.7, 48.6, 45.2, 43.3, 36.6, 22.4. XRPD (2theta): main peaks at 5.3, 7.9, 10.6, 12.7, 15.7, 17.0, 17.1, 17.3, 18.8, 21.3, 24.3, 24.8, 25.6, 26.4, 29.1+/-0.2.
46%; 43%	In methanol; toluene; at 20℃; for 1.21667h;Heating / reflux;Product distribution / selectivity;	Example 4 Preparation of (R)-zopiclone N-acetyl-L-aspartate A three-neck 250 ml flask was charged with 10 g of (+-)-zopiclone (1 eq) and 4.5 g of <strong>[997-55-7]N-acetyl-L-aspartic acid</strong> (1 eq). 87 ml of a mixture of methanol/toluene (1/1) were added. The reaction mixture was stirred for 3 minutes at room temperature, then heated and maintained for 10 minutes at reflux temperature. The dispersion was slowly cooled and maintained for over 1 hour at room temperature. The solid product was isolated by filtration and washed with 10 ml of methanol and 10 ml of toluene. The product was dried under vacuum to obtain 6.7 g of (R)-zopiclone N-acetyl-L-aspartate (46%) as a white solid. Example 5Preparation of (S)-zopiclone N-acetyl-L-aspartate80 ml of methanol/toluene of mother liquors of the preparation of (R)-zopiclone N-acetyl-L-aspartate of the example 4 were distilled at atmospheric pressure and white solid crystallized from the resulting mixture. 20 ml of fresh toluene were added. The mixture was cooled to room temperature and maintained for over 30 minutes at this temperature. The product was isolated by filtration, washed twice with 10 ml of toluene and dried under vacuum to obtain 6.2 g of (S)-zopiclone N-acetyl-L-aspartate (43%) as a white solid.d.e.: 92.3% by chiral HPLC. Water content: 4.3% w/w. Melting point: 173-179 C. [alpha]D20: +93 (c 0.4% w/w acetone). IR (KBr, cm-1): 3436, 3059, 3025, 2968, 1743, 1732, 1724, 1660, 1470, 1377, 1079. 1H-NMR (DMSO-d6, 400 MHz), delta (ppm): 8.98 (1H, d, 2.8 Hz), 8.95 (1H, d, 2.8 Hz), 8.54 (1H, d, 2.8 Hz), 8.38 (1H, d, 9.2 Hz), 8.14 (1H, wide signal), 8.11 (1H, dd, 9.2 Hz, 2.8 Hz), 7.84 (1H, s), 4.48-4.43 (1H, m), 3.48 (1H, wide signal), 3.33 (1H, wide signal) 3.16 (2H, wide signal), 2.63 (1H, dd, 16.4 Hz, 6.4 Hz), 2.52 (1H, dd, 16.4 Hz, 6.8 Hz), 2.41 (1H, wide signal), 2.333 (1H, wide signal), 2.18 (s, 3H),2.17 (1H, wide signal), 1.91 (1H, wide signal), 1.83 (3H, s). 13C-NMR (DMSO-d6, 100 MHz), delta (ppm): 172.7, 171.8, 169.0, 163.1, 155.4, 152.8, 148.6, 148.0, 147.8, 146.6, 143.4, 138.6, 127.0, 116.1, 79.1, 53.7, 48.6, 45.2, 43.3, 36.6, 22.4. XRPD (2theta): main peaks at 5.3, 7.9, 10.6, 12.7, 15.7, 17.0, 17.1, 17.3, 18.8, 21.3, 24.3, 24.8, 25.6, 26.4, 29.1+/-0.2.

Reference： [1]Patent: US2009/36681,2009,A1 .Location in patent: Page/Page column 5
[2]Patent: EP2020403,2009,A1 .Location in patent: Page/Page column 6-7

19
[ 997-55-7 ]
C₁₆H₂₂F₃NO₄ [ No CAS ]
C₃₈H₄₉F₆N₃O₁₁ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
38%		Synthesis of compounds 34, 35 and 36; General method G:; To a solution of carboxylic diacid reagent (0.12 mmol, 0.5 eq.) in dichloromethane (5 mL) are added 1- (3-dimethylaminopropyl) -3- <n="39"/>ethylcarbodiimide chlorhydrate (EDCI) (0.067 g, 0.91 mmol, 3 eq.) and hydroxybenzotriazole (HOBt) (0.047 g, 0.91 mmol, 3 eq.) . After 30 minutes of stirring at room temperature, a solution of the intermediate E (0.087 g, 0.25 mmol, 1 eq.) in dichloromethane (5 mL) is added. The reaction mixture is stirred for 2 hours at room temperature. After addition of water, the mixture is extracted with dichloromethane. The organic phase is washed with a saturated sodium chloride solution and then dried on magnesium sulphate. After filtration, the solvents are evaporated under reduced pressure. The crude product is purified by chromatography on silica gel (dichloromethane/methanol 96:4) .Example 34_: obtained with a yield of 38%, as a pale yellow powder according to general method G from N- acetyl aspartic acid as a carboxylic diacid reagent.

Reference： [1]Patent: WO2009/80805,2009,A1 .Location in patent: Page/Page column 37-38

20
[ 997-55-7 ]
[ 56-84-8 ]

Reference： [1]Bioscience, Biotechnology and Biochemistry,2009,vol. 73,p. 1940 - 1947
[2]Chemistry - A European Journal,2013,vol. 19,p. 6824 - 6830

21
[ 19146-51-1 ]
[ 997-55-7 ]

Reference： [1]Journal of the American Chemical Society,2009,vol. 131,p. 11323 - 11325

22
[ 3106-85-2 ]
[ 56-86-0 ]
[ 997-55-7 ]

Reference： [1]Angewandte Chemie - International Edition,2011,vol. 50,p. 2307 - 2312

23
[ 50-00-0 ]
[ 997-55-7 ]
[ 1316250-66-4 ]

Reference： [1]Journal of Organic Chemistry,2011,vol. 76,p. 6825 - 6831

24
[ 997-55-7 ]
C₁₂H₁₇NO₇ [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2011,vol. 76,p. 6825 - 6831

25
[ 997-55-7 ]
C₇H₁₁NO₄ [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2011,vol. 76,p. 6825 - 6831

26
[ 997-55-7 ]
3-amino-7-methyl-3,4-dihydro-1,8-naphthyridin-2(1H)-one dihydrochloride [ No CAS ]
[ 1357057-62-5 ]

Yield	Reaction Conditions	Operation in experiment
83%		To a suspension of (3S)-3-amino-7-methyl-3,4-dihydro-1,8-naphthyridin-2(1H)-one dihydrochloride (460 g, 1.84 mol) in dichloromethane (4600 mL) was added sodium hydroxide solution (2 M, 1940 mL, 3.88 mol) and the mixture stirred at ambient temperature for 30 min. The layers were separated and the aqueous layer extracted with dichloromethane (2 × 2000 mL). The dichloromethane solutions were combined and concentrated to dryness under reduced pressure at 35 C to give crude (3S)-3-amino-7-methyl-3,4-dihydro-1,8-naphthyridin-2(1H)-one (320 g, 96%). To a solution of (3S)-3-amino-7-methyl-3,4-dihydro-1,8-naphthyridin-2(1H)-one (320 g, 1.81 mol) in ethanol (6400 mL) was added N-acetyl-l-aspartic acid (332 g, 1.9 mol). The mixture was heated at 60 C for 1 h and cooled to ambient temperature, filtered and washed with ethanol (1600 mL). The solids were dried under vacuum at 30 C for 18 h to give the N-acetyl-l-aspartic acid salt as a white solid (579 g, 91%). A solution of (3S)-3-amino-7-methyl-3,4-dihydro-1,8-naphthyridin-2(1H)-one (579 g, 1.64 mol) in methanol (8670 mL) at 40 C was placed under vacuum and the contents distilled until the reaction volume reached 2800 mL. Ethanol (2800 mL) was charged and the distillation procedure repeated twice more, the vacuum released and the reaction mixture cooled to ambient temperature. The mixture was filtered and washed with ethanol (1800 mL). The solids were dried under vacuum at 35 C for 18 h to give the salt as a white solid (483 g, 83%, 100% ee). 1H NMR (400 MHz, DMSO-d6) delta 7.85 (br d, J = 7.42 Hz, 1H) 7.57 (d, J = 1.00 Hz, 1H) 6.88 (d, J = 7.62 Hz, 1H) 4.27 (ddd, J = 9.52, 7.38, 4.01 Hz, 1H) 4.03 (dd, J = 14.00, 6.50 Hz, 1H) 3.09 (dd, J = 15.30, 6.70 Hz, 1H) 2.89 (t, J = 14.80 Hz, 1H) 2.55 (m, 1H) 2.38 (m, 4H) 1.83 (s, 3H); 13C NMR (400 MHz DMSO-d6) delta 173.5, 172.4, 169.2, 168.5, 155.4, 149.9, 137.0, 117.7, 113.5, 48.7, 48.4, 28.8, 23.5, 22.5.

Reference： [1]Tetrahedron Asymmetry,2011,vol. 22,p. 1328 - 1331

28
[ 56-84-8 ]
[ 17336-14-0 ]
[ 997-55-7 ]

Reference： [1]Journal of Physical Organic Chemistry,2012,vol. 25,p. 939 - 945

29
[ 56-84-8 ]
[ 1734-62-9 ]
[ 997-55-7 ]

Reference： [1]Journal of Physical Organic Chemistry,2012,vol. 25,p. 939 - 945

30
[ 56-84-8 ]
[ 50-78-2 ]
[ 997-55-7 ]

Reference： [1]Journal of Physical Organic Chemistry,2012,vol. 25,p. 939 - 945

31
[ 997-55-7 ]
[ 1044870-39-4 ]
4-(2-[4-(5,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-2-yl)-2,6-dimethylphenoxy]butyl)-4-oxo-2-acetaminobutyric acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
45%	With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In acetone; at 0 - 20℃; for 24h;	The intermediate H130 (1.3 g, 3.5 mmol) was dissolved in acetone (100 mL) to form a solution. Then <strong>[997-55-7]N-acetylaspartic acid</strong> (1.09 g, 6.25 mmol) and DMAP (catalytic amount) were added. The reactants were cooled to 0 C. EDAC(1.19 g, 6.25 mmol) was added. The reactants were stirred at room temperature for 24 h, and distilled under reducedpressure. The residue was purified by silica gel column chromatography (gradient elution with eluent: dichloromethane/methanol) to give 4-(2-[4-(5,7-dimethoxy-4-oxo-3,4-dihydro-quinazolin-2-yl)-2,6-dimethyl-phenoxy] butyl)-4-oxo-2-acetamino-butyric acid (0.83 g, yield 45%).

Reference： [1]Patent: EP3348548,2018,A1 .Location in patent: Paragraph 0125

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
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.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
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.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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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. 997-55-7 ] {[proInfo.proName]}

Quality Control of [ 997-55-7 ]

Related Doc. of [ 997-55-7 ]

Product Details of [ 997-55-7 ]

Calculated chemistry of [ 997-55-7 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 997-55-7 ]

Application In Synthesis of [ 997-55-7 ]

[ 997-55-7 ] Synthesis Path-Upstream 1~8

[ 997-55-7 ] Synthesis Path-Downstream 1~31

Related Functional Groups of [ 997-55-7 ]

Amino Acid Derivatives

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 997-55-7 ]