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CAS 2121514-25-6 2,6-Dichloro-4-fluorophenylboronic acid pinacol ester molecular structure lightbox
CAS RN: 2121514-25-6

2,6-Dichloro-4-fluorophenylboronic acid pinacol ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250627 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2121514-25-6
  • Purity/Analytical Methods: >99.0%
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2121514-25-6 / 2-(2,6-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 2121514-25-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2121514-25-6
Multi CAS
No
Molecular Formula
C12H14BCl2FO2
Molecular Weight
291.000000
Exact Mass
290.044793
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2Cl)F)Cl
InChI
InChI=1S/C12H14BCl2FO2/c1-11(2)12(3,4)18-13(17-11)10-8(14)5-7(16)6-9(10)15/h5-6H,1-4H3
InChIKey
ZZOYXDKAGVVLQE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
72.14
TPSA
18.46

LogP / Solubility

WLOGP
3.43
MLOGP
3.03
XLogP3
3.43
Consensus LogP
3.3
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06

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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