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CAS 942589-53-9 2-[4-(4-chlorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 942589-53-9

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

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250719 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS942589-53-9
  • Purity/Analytical Methods: >99.0%
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942589-53-9 / 2-[4-(4-chlorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 942589-53-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
942589-53-9
Multi CAS
No
Molecular Formula
C18H20BCLO2
Molecular Weight
314.600000
Exact Mass
314.124488
InChI
InChI=1S/C18H20BClO2/c1-17(2)18(3,4)22-19(21-17)15-9-5-13(6-10-15)14-7-11-16(20)12-8-14/h5-12H,1-4H3
InChIKey
IFONTXWYGMTBMW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
92.6
TPSA
18.46

LogP / Solubility

WLOGP
4.31
MLOGP
3.8
XLogP3
4.31
Consensus LogP
4.14
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-1.58

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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