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CAS 37597-19-6 1-[2-(3,4-DIMETHOXY-PHENYL)-ETHYL]-PYRROLE-2,5-DIONE molecular structure lightbox
CAS RN: 37597-19-6

1-[2-(3,4-DIMETHOXY-PHENYL)-ETHYL]-PYRROLE-2,5-DIONE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251029 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS37597-19-6
  • Purity/Analytical Methods: >99.0%
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37597-19-6 / 1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dione

Standard CAS: 37597-19-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
37597-19-6
Multi CAS
Yes
Molecular Formula
C14H15NO4
Molecular Weight
261.270000
Exact Mass
261.100108
InChI
InChI=1S/C14H15NO4/c1-18-11-4-3-10(9-12(11)19-2)7-8-15-13(16)5-6-14(15)17/h3-6,9H,7-8H2,1-2H3
InChIKey
VTEURHGUCFTVGM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
69.11
TPSA
55.84

LogP / Solubility

WLOGP
1.17
MLOGP
1.04
XLogP3
1
Consensus LogP
1.07
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.48

Drug-likeness / Medicinal Chemistry

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

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