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CAS 912569-55-2 4,4,5,5-tetramethyl-2-[2-(phenoxymethyl)phenyl]-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 912569-55-2

4,4,5,5-tetramethyl-2-[2-(phenoxymethyl)phenyl]-1,3,2-dioxaborolane

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250419 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS912569-55-2
  • Purity/Analytical Methods: >99.0%
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912569-55-2 / 4,4,5,5-tetramethyl-2-[2-(phenoxymethyl)phenyl]-1,3,2-dioxaborolane

Standard CAS: 912569-55-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
912569-55-2
Multi CAS
No
Molecular Formula
BC19H23O3
Molecular Weight
310.200000
Exact Mass
310.174025
InChI
InChI=1S/C19H23BO3/c1-18(2)19(3,4)23-20(22-18)17-13-9-8-10-15(17)14-21-16-11-6-5-7-12-16/h5-13H,14H2,1-4H3
InChIKey
DTPMFYHICLWUGJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
92.93
TPSA
27.69

LogP / Solubility

WLOGP
3.56
MLOGP
3.15
XLogP3
3.56
Consensus LogP
3.42
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
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)
-2.08

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
2.5

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