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[ CAS No. 57078-98-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 57078-98-5
Chemical Structure| 57078-98-5
Chemical Structure| 57078-98-5
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Product Details of [ 57078-98-5 ]

CAS No. :57078-98-5 MDL No. :MFCD00043139
Formula : C8H9NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :NCPQROHLJFARLL-UHFFFAOYSA-N
M.W : 183.16 Pubchem ID :3404904
Synonyms :
Chemical Name :4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanoic acid

Calculated chemistry of [ 57078-98-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.38
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.96
TPSA : 74.68 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.03
Log Po/w (XLOGP3) : 0.4
Log Po/w (WLOGP) : -0.6
Log Po/w (MLOGP) : -0.48
Log Po/w (SILICOS-IT) : 0.0
Consensus Log Po/w : 0.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.96
Solubility : 19.9 mg/ml ; 0.109 mol/l
Class : Very soluble
Log S (Ali) : -1.53
Solubility : 5.35 mg/ml ; 0.0292 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.22
Solubility : 110.0 mg/ml ; 0.598 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 57078-98-5 ]

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 [ 57078-98-5 ]

* 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 [ 57078-98-5 ]
  • Downstream synthetic route of [ 57078-98-5 ]

[ 57078-98-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 15938-22-4 ]
  • [ 57078-98-5 ]
YieldReaction ConditionsOperation in experiment
57% With N-ethyl-N,N-diisopropylamine; 1-nitro-4-trifluoroacetoxy-benzene In acetonitrile at -5 - -2℃; for 3 h; A 1000 ml three-necked flask was charged with a compound of formula (II) (191 g, 0.95 mol, X = 3) and600 ml ofacetonitrilefollowed by diisopropylethylamine (363 g, 2.8 mol) , A solution of phenyl 4-nitro-trifluoroacetate(353.4g, 1.5mol) dissolved in 300ml acetonitrile was added dropwise and the temperature was controlled at -5-10 ° C.The reaction wasconcentrated to dryness, water was added 400ml, concentrated hydrochloric acid with stirring to adjust to pH 3-4, 4-nitrophenol was removed by filtration, filtrate was washed with methylenealkyl extracted three times, the organic phases were combined and washed with water, dried over anhydrous magnesium sulfate After concentration and dried to give a light yellow solid 129g, ethylacetate and petroleum ether solvent recrystallization to give a white solid 111g, after drying weighed 99g, HPLC purity 98.4percent, a yield of 57.0 percent.
Reference: [1] Patent: CN105037237, 2017, B, . Location in patent: Paragraph 0063-0066
[2] Organic and Biomolecular Chemistry, 2009, vol. 7, # 17, p. 3400 - 3406
  • 2
  • [ 108-31-6 ]
  • [ 56-12-2 ]
  • [ 57078-98-5 ]
YieldReaction ConditionsOperation in experiment
48% at 130℃; for 4 h; 20.0 g (193.9 mmol) of 4-aminobutyric acid is mixed with 19 g of maleic acid anhydride, 290 ml of acetic acid, and it is heated for 4 hours in an oil bath at [130XB0;C.] It is azeotropically concentrated by evaporation with repeated addition of toluene, the residue is dissolved in dichloromethane and purified by chromatography on fine silica gel. 17.1 g (93.4 mmol, [48percent)] of the title compound is isolated as a crystalline solid. [1H-NMR] (CDC13): [8] = 1.93 (2H), 2.38 (2H), 3.60 (2H), 6.71 (2H) ppm.
Reference: [1] Synlett, 1999, # 10, p. 1597 - 1599
[2] Organic and Biomolecular Chemistry, 2009, vol. 7, # 16, p. 3308 - 3318
[3] Synthesis, 2008, # 8, p. 1316 - 1318
[4] Patent: WO2004/12735, 2004, A2, . Location in patent: Page/Page column 45-46
[5] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 22, p. 5926 - 5931
[6] Organic and Biomolecular Chemistry, 2009, vol. 7, # 17, p. 3400 - 3406
[7] Patent: WO2013/162757, 2013, A1, . Location in patent: Sheet 7
[8] Organic and Biomolecular Chemistry, 2014, vol. 12, # 34, p. 6624 - 6633
[9] ACS Medicinal Chemistry Letters, 2015, vol. 6, # 2, p. 162 - 167
  • 3
  • [ 6066-82-6 ]
  • [ 57078-98-5 ]
  • [ 80307-12-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1999, vol. 7, # 5, p. 901 - 919
[2] Patent: WO2013/162757, 2013, A1, . Location in patent: Sheet 7
[3] Organic and Biomolecular Chemistry, 2014, vol. 12, # 34, p. 6624 - 6633
[4] Patent: US2016/228572, 2016, A9, . Location in patent: Paragraph 0185
  • 4
  • [ 6066-82-6 ]
  • [ 57078-98-5 ]
  • [ 57-13-6 ]
  • [ 80307-12-6 ]
Reference: [1] Organic and Biomolecular Chemistry, 2009, vol. 7, # 17, p. 3400 - 3406
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