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CAS 1872426-73-7 “1,3,2-Dioxaborolane,4,4,5,5-tertramethyl-2-[1,1″”:3′:1″”-terphenyl]-2-yl-“ molecular structure lightbox
CAS RN: 1872426-73-7

“1,3,2-Dioxaborolane,4,4,5,5-tertramethyl-2-[1,1″”:3′:1″”-terphenyl]-2-yl-“

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250703 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1872426-73-7
  • Purity/Analytical Methods: >99.0%
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1872426-73-7 / 4,4,5,5-tetramethyl-2-[2-(3-phenylphenyl)phenyl]-1,3,2-dioxaborolane

Standard CAS: 1872426-73-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1872426-73-7
Multi CAS
No
Molecular Formula
C24H25BO2
Molecular Weight
356.300000
Exact Mass
356.194760
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2C3=CC=CC(=C3)C4=CC=CC=C4
InChI
InChI=1S/C24H25BO2/c1-23(2)24(3,4)27-25(26-23)22-16-9-8-15-21(22)20-14-10-13-19(17-20)18-11-6-5-7-12-18/h5-17H,1-4H3
InChIKey
SCLJEGQVJSUKIY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
18
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
113.03
TPSA
18.46

LogP / Solubility

WLOGP
5.32
MLOGP
4.7
XLogP3
5.32
Consensus LogP
5.11
Log S (ESOL)
-5.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.75
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)
-1.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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