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

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Chemical Structure| 57078-98-5
Chemical Structure| 57078-98-5
Structure of 57078-98-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 57078-98-5 ]

CAS No. :57078-98-5 MDL No. :MFCD00043139
Formula : C8H9NO4 Boiling Point : No data available
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:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
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.

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

[ 57078-98-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 57078-98-5 ]
  • [ 7724-12-1 ]
  • C16H12N4O3S [ No CAS ]
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