[ CAS No. 4474-86-6 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 4474-86-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 4474-86-6 ]

SDS Specification

Alternatived Products of [ 4474-86-6 ]

Product Details of [ 4474-86-6 ]

CAS No. :	4474-86-6	MDL No. :	MFCD00065696
Formula :	C₁₂H₁₄N₂O₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FUCKRCGERFLLHP-SECBINFHSA-N
M.W :	266.25	Pubchem ID :	1712147
Synonyms :		Chemical Name :	N-Cbz-D-Asparagine

Calculated chemistry of [ 4474-86-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	64.6
TPSA :	118.72 ?2

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) :	-7.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	-0.08
Log Po/w (WLOGP) :	0.09
Log Po/w (MLOGP) :	0.14
Log Po/w (SILICOS-IT) :	-0.08
Consensus Log Po/w :	0.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	19.0 mg/ml ; 0.0714 mol/l
Class :	Very soluble
Log S (Ali) :	-1.96
Solubility :	2.91 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	2.91 mg/ml ; 0.0109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

Safety of [ 4474-86-6 ]

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 [ 4474-86-6 ]

* 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 [ 4474-86-6 ]

[ 4474-86-6 ] Synthesis Path-Downstream 1~10

1
[ 4474-86-6 ]
[ 2058-58-4 ]

Reference： [1]Gazzetta Chimica Italiana,1958,vol. 88,p. 9,12

2
[ 29880-22-6 ]
[ 4474-86-6 ]

Reference： [1]Gazzetta Chimica Italiana,1958,vol. 88,p. 9,12

3
[ 4474-86-6 ]
[ 62234-37-1 ]

Reference： [1]Helvetica Chimica Acta,1989,vol. 72,p. 1043 - 1051
[2]Tetrahedron,2000,vol. 56,p. 2513 - 2522
[3]Tetrahedron Letters,2000,vol. 41,p. 1637 - 1641

4
[ 29880-22-6 ]
[ 4474-86-6 ]
[ 2304-96-3 ]

Reference： [1]Chemistry Letters,1988,p. 1125 - 1128

5
[ 4474-86-6 ]
[ 6306-52-1 ]
[ 17460-89-8 ]

Reference： [1]Journal of Medicinal Chemistry,1968,vol. 11,p. 74 - 79

6
[ 4474-86-6 ]
[ 7146-15-8 ]
[ 17460-90-1 ]

Reference： [1]Journal of Medicinal Chemistry,1968,vol. 11,p. 74 - 79

7
[ 4474-86-6 ]
[ 634614-25-8 ]

Yield	Reaction Conditions	Operation in experiment
6.16 g	With bromine; sodium hydroxide; In water; at 55℃; for 3h;Cooling with ice;	Under ice-cooling, to a 1M aqueous solution of sodium hydroxide (124 ml) was added dropwise bromine (6.60 ml), and then after adding <strong>[4474-86-6](R)-2-benzyloxycarbonylaminosuccinamic acid</strong> (10.0 g), the mixture was stirred at 55 C. for 3 hours. This reaction solution was cooled to room temperature, washed twice with diethyl ether, and then a 6M aqueous solution of hydrochloric acid (21 ml) was added thereto. This reaction mixture was left to stand at 4 C. for 3 days, and a precipitated solid was collected by filtration to give the titled compound (6.16 g). 1H-NMR (DMSO-D6) delta: 3.19-3.22 (m, 1H), 3.63 (dd, 1H, J=10.2, 5.0 Hz), 4.67 (dd, 1H, J=10.2, 3.3 Hz), 5.14-5.18 (m, 2H), 7.28-7.40 (m, 5H), 7.56 (s, 1H), 13.24 (br s, 1H).
		To a solution of [NAOH] (2.48 g, 61.97 mmole) in water (50 ml) at [0C] is added bromine (3.305 g, 20.66 mmole). After 5 min, (R)-NCbz- Asparagine is added to the above solution and the mixture is stirred at [50C] for lh. Addition of 5% Na2S203 and then extraction with Et20 [(1X100] [ML).] The aqueous phase is acidified to pH 2 with 6N [HC1] and the reaction mixture is left in the fridge for 6 days. Filtration of the crystals, and recrystalization in hot water to afford (4R)-3- [ (benzyloxy) carbonyl] -2-oxoimidazolidine-4-carboxylic acid as a white powder. 1H NMR (DMSO-D6) [delta] 7.5-7.2 (M, 5H), 6.5 (SL, 1H), 5.28 (S, 2H), 4.88 (M, 1H), 3.88 (M, 1H), 3.5 (M, 1H) ; MS 263.2 (M-1).

Reference： [1]Synthetic Communications,1996,vol. 26,p. 2165 - 2175
[2]Journal of Organic Chemistry,1995,vol. 60,p. 6654 - 6655
[3]Patent: US2013/85132,2013,A1 .Location in patent: Paragraph 0796; 0797; 0798; 0917; 0918; 0919
[4]Patent: WO2003/103664,2003,A1 .Location in patent: Page 28

8
[ 2058-58-4 ]
[ 501-53-1 ]
[ 4474-86-6 ]

Reference： [1]Journal of Organic Chemistry,1995,vol. 60,p. 6654 - 6655
[2]Pharmaceutical Chemistry Journal,1995,vol. 29,p. 14 - 17
Khimiko-Farmatsevticheskii Zhurnal,1995,vol. 29,p. 15 - 18
[3]Tetrahedron,2000,vol. 56,p. 2513 - 2522
[4]Tetrahedron Letters,2000,vol. 41,p. 1637 - 1641

9
[ 4474-86-6 ]
(R)-2-Benzyloxycarbonylamino-3-cyano-propionic acid [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1999,vol. 64,p. 70 - 80

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Technical Information

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[ 4474-86-6 ]

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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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[ CAS No. 4474-86-6 ] {[proInfo.proName]}

Quality Control of [ 4474-86-6 ]

Related Doc. of [ 4474-86-6 ]

Product Details of [ 4474-86-6 ]

Calculated chemistry of [ 4474-86-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 4474-86-6 ]

Application In Synthesis of [ 4474-86-6 ]

[ 4474-86-6 ] Synthesis Path-Downstream 1~10

Technical Information

Related Functional Groups of [ 4474-86-6 ]

Amino Acid Derivatives

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 4474-86-6 ]