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CAS 1544739-25-4 3-Bromomethyl-4-fluorophenylboronic acid pinacol ester molecular structure lightbox
CAS RN: 1544739-25-4

3-Bromomethyl-4-fluorophenylboronic acid pinacol ester

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260521 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS1544739-25-4
  • Purity/Analytical Methods: >99.0%
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1544739-25-4 / 2-[3-(bromomethyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 1544739-25-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1544739-25-4
Multi CAS
No
Molecular Formula
C13H17BBrFO2
Molecular Weight
314.990000
Exact Mass
314.048900
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)F)CBr
InChI
InChI=1S/C13H17BBrFO2/c1-12(2)13(3,4)18-14(17-12)10-5-6-11(16)9(7-10)8-15/h5-7H,8H2,1-4H3
InChIKey
BQOMTZAOMQFSJP-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
74.75
TPSA
18.46

LogP / Solubility

WLOGP
3.02
MLOGP
2.67
XLogP3
3.02
Consensus LogP
2.9
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
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)
-2.5

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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