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CAS 17825-86-4 3,4-dimethylpyrrole-2,5-dione molecular structure lightbox
CAS RN: 17825-86-4

3,4-dimethylpyrrole-2,5-dione

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260322 200mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS17825-86-4
  • Purity/Analytical Methods: >99.0%
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17825-86-4 / 3,4-dimethylpyrrole-2,5-dione

Standard CAS: 17825-86-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17825-86-4
Multi CAS
No
Molecular Formula
C6H7NO2
Molecular Weight
125.130000
Exact Mass
125.047678
SMILES
CC1=C(C(=O)NC1=O)C
InChI
InChI=1S/C6H7NO2/c1-3-4(2)6(9)7-5(3)8/h1-2H3,(H,7,8,9)
InChIKey
ZTWMBHJPUJJJME-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.33
H-bond acceptors
2
H-bond donors
1
Molar refractivity
31.52
TPSA
46.17

LogP / Solubility

WLOGP
-0.02
MLOGP
-0.03
Consensus LogP
-0.02
Log S (ESOL)
-0.6
Class (ESOL)
Very soluble
Log S (Ali)
-0.57
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.46
Class (SILICOS-IT)
Very 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)
-3.5

Drug-likeness / Medicinal Chemistry

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

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