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CAS 204705-13-5 1-pyrenecarboxylic acid OSu ester molecular structure lightbox
CAS RN: 204705-13-5

1-pyrenecarboxylic acid OSu ester

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251012 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS204705-13-5
  • Purity/Analytical Methods: >99.0%
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204705-13-5 / (2,5-dioxopyrrolidin-1-yl) pyrene-1-carboxylate

Standard CAS: 204705-13-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
204705-13-5
Multi CAS
No
Molecular Formula
C21H13NO4
Molecular Weight
343.300000
Exact Mass
343.084458
SMILES
C1CC(=O)N(C1=O)OC(=O)C2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2
InChI
InChI=1S/C21H13NO4/c23-17-10-11-18(24)22(17)26-21(25)16-9-7-14-5-4-12-2-1-3-13-6-8-15(16)20(14)19(12)13/h1-9H,10-11H2
InChIKey
IRZUVVROWPWZQL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
96.65
TPSA
63.68

LogP / Solubility

WLOGP
3.8
MLOGP
3.37
XLogP3
4
Consensus LogP
3.72
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.29
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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