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CAS 2121511-79-1 4-Bromo-2,6-dimethylphenylboronic acid pinacol ester molecular structure lightbox
CAS RN: 2121511-79-1

4-Bromo-2,6-dimethylphenylboronic acid pinacol ester

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250314 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2121511-79-1
  • Purity/Analytical Methods: >99.0%
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2121511-79-1 / 2-(4-bromo-2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 2121511-79-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2121511-79-1
Multi CAS
No
Molecular Formula
C14H20BBrO2
Molecular Weight
311.020000
Exact Mass
310.073970
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2C)Br)C
InChI
InChI=1S/C14H20BBrO2/c1-9-7-11(16)8-10(2)12(9)15-17-13(3,4)14(5,6)18-15/h7-8H,1-6H3
InChIKey
FKMZCJJZTNMHSH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
79.33
TPSA
18.46

LogP / Solubility

WLOGP
3.37
MLOGP
2.97
XLogP3
3.37
Consensus LogP
3.24
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
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
Yes
Synthetic Accessibility
1.5

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