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CAS 849052-19-3 2-BROMO-3-ETHOXY-6-FLUOROPHENYLBORONIC& molecular structure lightbox
CAS RN: 849052-19-3

2-BROMO-3-ETHOXY-6-FLUOROPHENYLBORONIC&

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251017 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS849052-19-3
  • Purity/Analytical Methods: >99.0%
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849052-19-3 / (2-bromo-3-ethoxy-6-fluorophenyl)boronic acid

Standard CAS: 849052-19-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
849052-19-3
Multi CAS
No
Molecular Formula
B2C8H9O3Rf
Molecular Weight
262.870000
Exact Mass
261.981220
InChI
InChI=1S/C8H9BBrFO3/c1-2-14-6-4-3-5(11)7(8(6)10)9(12)13/h3-4,12-13H,2H2,1H3
InChIKey
XMTOUDRCWLYEHL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
55.09
TPSA
49.69

LogP / Solubility

WLOGP
0.67
MLOGP
0.59
XLogP3
0.67
Consensus LogP
0.64
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately 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)
-3.85

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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