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CAS 957034-64-9 2-(2-(Bromomethyl)-4-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 957034-64-9

2-(2-(Bromomethyl)-4-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250411 100mg / 250mg / 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS957034-64-9
  • Purity/Analytical Methods: >99.0%
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957034-64-9 / 2-[2-(bromomethyl)-4-chlorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 957034-64-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
957034-64-9
Multi CAS
Yes
Molecular Formula
C13H17BBRCLO2
Molecular Weight
331.440000
Exact Mass
330.019350
InChI
InChI=1S/C13H17BBrClO2/c1-12(2)13(3,4)18-14(17-12)11-6-5-10(16)7-9(11)8-15/h5-7H,8H2,1-4H3
InChIKey
SKRIXHSLRIIJGJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
79.8
TPSA
18.46

LogP / Solubility

WLOGP
3.53
MLOGP
3.13
XLogP3
3.53
Consensus LogP
3.4
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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