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CAS 854952-51-5 m-DCPBA molecular structure lightbox
CAS RN: 854952-51-5

m-DCPBA

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250519 100mg / 250mg / 1g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS854952-51-5
  • Purity/Analytical Methods: >99.0%
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854952-51-5 / [3,5-di(carbazol-9-yl)phenyl]boronic acid

Standard CAS: 854952-51-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
854952-51-5
Multi CAS
No
Molecular Formula
BC30H21N2O2
Molecular Weight
452.300000
Exact Mass
452.169608
InChI
InChI=1S/C30H21BN2O2/c34-31(35)20-17-21(32-27-13-5-1-9-23(27)24-10-2-6-14-28(24)32)19-22(18-20)33-29-15-7-3-11-25(29)26-12-4-8-16-30(26)33/h1-19,34-35H
InChIKey
LHSCWNDROKEVMT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
32
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
144.95
TPSA
50.32

LogP / Solubility

WLOGP
5.56
MLOGP
4.92
XLogP3
5.56
Consensus LogP
5.35
Log S (ESOL)
-6.63
Class (ESOL)
Insoluble
Log S (Ali)
-7.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.58
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.53

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
4.5

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