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CAS 1310403-98-5 6-Bromo-3-fluoro-2-ethoxyphenylboronic acid molecular structure lightbox
CAS RN: 1310403-98-5

6-Bromo-3-fluoro-2-ethoxyphenylboronic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250621 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1310403-98-5
  • Purity/Analytical Methods: >99.0%
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1310403-98-5 / (6-bromo-2-ethoxy-3-fluorophenyl)boronic acid

Standard CAS: 1310403-98-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1310403-98-5
Multi CAS
No
Molecular Formula
C8H9BBrFO3
Molecular Weight
262.870000
Exact Mass
261.981220
SMILES
B(C1=C(C=CC(=C1OCC)F)Br)(O)O
InChI
InChI=1S/C8H9BBrFO3/c1-2-14-8-6(11)4-3-5(10)7(8)9(12)13/h3-4,12-13H,2H2,1H3
InChIKey
UKBDAFLNQDNKIH-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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