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

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Chemical Structure| 4474-86-6
Chemical Structure| 4474-86-6
Structure of 4474-86-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4474-86-6 ]

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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   1~21

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  • [ 4474-86-6 ]
  • [ 2058-58-4 ]
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  • [ 29880-22-6 ]
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  • [ 62234-37-1 ]
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  • [ 29880-22-6 ]
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  • [ 2304-96-3 ]
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  • [ 6306-52-1 ]
  • [ 17460-89-8 ]
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  • [ 7146-15-8 ]
  • [ 17460-90-1 ]
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  • [ 4474-86-6 ]
  • [ 634614-25-8 ]
YieldReaction ConditionsOperation 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).
  • 9
  • [ 4474-86-6 ]
  • (R)-2-Benzyloxycarbonylamino-3-cyano-propionic acid [ No CAS ]
  • 11
  • [ 4474-86-6 ]
  • DCC*3pentachlorophenol complex [ No CAS ]
  • [ 31202-36-5 ]
  • 12
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  • [ 159002-15-0 ]
  • 13
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  • Nα-benzyloxycarbonyl-β-guanidino-D-α-alanine [ No CAS ]
  • 14
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  • Nα-benzyloxycarbonyl-β-(2,2,5,7,8-pentamethylchroman-6-sulfonyl)guanidino-D-α-alanine [ No CAS ]
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  • DCC*3pentachlorophenol complex [ No CAS ]
  • [ 219911-36-1 ]
  • 17
  • [ 4474-86-6 ]
  • 3-amino-N-<(benzyloxy)carbonyl>-D-alanine methyl ester hydrochloride [ No CAS ]
  • 18
  • [ 4474-86-6 ]
  • (3R)-3-(N-Cbz-amino)azolane-2,5-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 1-hydroxy-pyrrolidine-2,5-dione; dicyclohexyl-carbodiimide; Intermediate 7; (3R)-3-(N-Cbz-amino)azolane-2,5-dioneCyclisation of N(alpha)-Cbz-D-asparagine (10 g, 37.5 mmol) in the presence of DCC(7.8 g, 37.5 mmol) and N-hydroxysuccinimide (4.4 g, 37.5 mmol) in DMF (50 ml) as described above gave 4.2 g of the product as white solid, mp 66-69 C; 1H NMR (300 MHz, CDC13) delta 6 2.80-2.89 (m, 1 H), 3.04-3.12 (m, 1 H), 4.33-10 4.41 (m, 1 H), 5.11 (s, 2 H), 4.61 (brs, 1 H), 7.34 (s, 5 H), 8.55 (brs, 1 H).
  • 19
  • [ 501-53-1 ]
  • [ 5794-24-1 ]
  • [ 4474-86-6 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran; sodium hydrogencarbonate; ethyl acetate; (a) (R)-4-Amino-2-[[(benzyloxy)carbonyl]amino]-4-oxobutanoic acid A solution of benzyl chloroformate (58.32 ml., 0.41 mole) in tetrahydrofuran (50 ml.) is added dropwise to a solution of D(-)asparagine hydrate (50 g., 0.33 mole) dissolved in 1 l. of saturated sodium bicarbonate. The solution is allowed to stir at room temperature for 6 hours and then extracted with ethyl acetate (3*200 ml.). The aqueous layer is concentrated in vacuo to remove traces of ethyl acetate, then acidified to pH of 3. A white precipitate is collected and subsequently washed with water and then dried over phosphorus pentoxide to give 74 g. of (R)-4-amino-2-[[(benzyloxy)carbonyl]amino]-4-oxobutanoic acid, m.p. 206-210.
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  • [ 352665-38-4 ]
  • 21
  • [ 4474-86-6 ]
  • C20H40N4O7 [ No CAS ]
  • C32H52N6O11 [ No CAS ]
YieldReaction ConditionsOperation in experiment
2.5 g With benzotriazol-1-ol; dicyclohexyl-carbodiimide; In N,N-dimethyl-formamide; at 0 - 20℃; for 48h; Step 3f: To a stirred solution of <strong>[4474-86-6]Cbz-D-Asn-OH</strong> (1.78 g, 6.7 mmol) and compound 3g (3.0 g, 6.8 mmol) in DMF (75 mL), DCC (4.12 g, 20.3 mmol) and HOBT (1.8 g, 13.5 mmol) were added slowly at 0 C. The reaction mixture was stirred for 48 h at room temperature. Progress of reaction was monitored by TLC. After completion, the reaction mass was partitioned between ethyl acetate and water. Organic layer was washed with water, brine, dried over Na2SO4 and evaporated under reduced pressure to yield crude. The crude compound was purified by silica gel (60-120 mesh) column chromatography (Eluent: 4% MeOH in DCM) to yield 2.5 g of Compound 3h, LCMS: 697.50 (M+H)+.
2.5 g With benzotriazol-1-ol; dicyclohexyl-carbodiimide; In N,N-dimethyl-formamide; at 0 - 20℃; for 48h; To a stirred solution of <strong>[4474-86-6]Cbz-D-Asn-OH</strong> (1.78 g, 6.7 mmol) and compound 3g (3.0 g, 6.8 mmol) in DMF (75 mL), DCC (4.12 g, 20.3 mmol) and HOBT (1.8 g, 13.5 mmol) were added slowly at 0 C. The reaction mixture was stirred for 48 h at room temperature.Progress of reaction was monitored by TLC. After completion, the reaction mass was partitioned between ethyl acetate and water. Organic layer was washed with water, brine,dried over Na2SO4 and evaporated under reduced pressure to yield crude. The crude compound was purified by silica gel (60-120 mesh) column chromatography (Eluent: 4% MeOH in DCM) to yield 2.5 g of Compound 3h, LCMS: 697.50 (M+H).
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