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CAS 79869-59-3 Perylenedicarboxylic acid bis(2-methylpropyl) ester molecular structure lightbox
CAS RN: 79869-59-3

Perylenedicarboxylic acid bis(2-methylpropyl) ester

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260111 5g / 25g / 100g / 500g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS79869-59-3
  • Purity/Analytical Methods: >99.0%
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79869-59-3 / bis(2-methylpropyl) perylene-3,9-dicarboxylate

Standard CAS: 79869-59-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
79869-59-3
Multi CAS
Yes
Molecular Formula
C30H28O4
Molecular Weight
452.500000
Exact Mass
452.198759
InChI
InChI=1S/C30H28O4/c1-17(2)15-33-29(31)25-13-11-23-20-8-6-10-22-26(30(32)34-16-18(3)4)14-12-24(28(20)22)19-7-5-9-21(25)27(19)23/h5-14,17-18H,15-16H2,1-4H3
InChIKey
YLNJGHNUXCVDIX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
20
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
137.89
TPSA
52.6

LogP / Solubility

WLOGP
7.36
MLOGP
6.51
XLogP3
8.1
Consensus LogP
7.32
Log S (ESOL)
-7.32
Class (ESOL)
Insoluble
Log S (Ali)
-8.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.43
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.25

Drug-likeness / Medicinal Chemistry

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

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