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CAS 19077-60-2 1-(4-ETHOXYPHENYL)-1H-PYRROLE-2,5-DIONE molecular structure lightbox
CAS RN: 19077-60-2

1-(4-ETHOXYPHENYL)-1H-PYRROLE-2,5-DIONE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251024 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS19077-60-2
  • Purity/Analytical Methods: >99.0%
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19077-60-2 / 1-(4-ethoxyphenyl)pyrrole-2,5-dione

Standard CAS: 19077-60-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19077-60-2
Multi CAS
No
Molecular Formula
C12H11NO3
Molecular Weight
217.220000
Exact Mass
217.073893
SMILES
CCOC1=CC=C(C=C1)N2C(=O)C=CC2=O
InChI
InChI=1S/C12H11NO3/c1-2-16-10-5-3-9(4-6-10)13-11(14)7-8-12(13)15/h3-8H,2H2,1H3
InChIKey
HLQZPKWGAFLVHJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
59.24
TPSA
46.61

LogP / Solubility

WLOGP
1.51
MLOGP
1.34
XLogP3
1.4
Consensus LogP
1.42
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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