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CAS 5084-80-0 4-Methylphenyl boronic acid anhydride molecular structure lightbox
CAS RN: 5084-80-0

4-Methylphenyl boronic acid anhydride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260221 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS5084-80-0
  • Purity/Analytical Methods: >99.0%
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5084-80-0 / 2,4,6-tris(4-methylphenyl)-1,3,5,2,4,6-trioxatriborinane

Standard CAS: 5084-80-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5084-80-0
Multi CAS
Yes
Molecular Formula
B3C21H21O3
Molecular Weight
353.800000
Exact Mass
354.176985
InChI
InChI=1S/C21H21B3O3/c1-16-4-10-19(11-5-16)22-25-23(20-12-6-17(2)7-13-20)27-24(26-22)21-14-8-18(3)9-15-21/h4-15H,1-3H3
InChIKey
YIAIFWGNIWYFPC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
112.96
TPSA
27.69

LogP / Solubility

WLOGP
2.16
MLOGP
1.92
XLogP3
2.16
Consensus LogP
2.08
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.34

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

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