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CAS 849062-41-5 3-BROMO-2-(4′-FLUOROBENZYLOXY)-5-METHYL& molecular structure lightbox
CAS RN: 849062-41-5

3-BROMO-2-(4′-FLUOROBENZYLOXY)-5-METHYL&

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250904 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS849062-41-5
  • Purity/Analytical Methods: >99.0%
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849062-41-5 / [3-bromo-2-[(4-fluorophenyl)methoxy]-5-methylphenyl]boronic acid

Standard CAS: 849062-41-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
849062-41-5
Multi CAS
Yes
Molecular Formula
B2C14H13O3Rf
Molecular Weight
338.970000
Exact Mass
338.012520
InChI
InChI=1S/C14H13BBrFO3/c1-9-6-12(15(18)19)14(13(16)7-9)20-8-10-2-4-11(17)5-3-10/h2-7,18-19H,8H2,1H3
InChIKey
PMGXFVHJKMZADN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
79.44
TPSA
49.69

LogP / Solubility

WLOGP
2.16
MLOGP
1.91
XLogP3
2.16
Consensus LogP
2.08
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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