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CAS 1310403-94-1 4-Ethoxy-2,6-difluorophenylboronic acid molecular structure lightbox
CAS RN: 1310403-94-1

4-Ethoxy-2,6-difluorophenylboronic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260628 250mg / 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1310403-94-1
  • Purity/Analytical Methods: >99.0%
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1310403-94-1 / (4-ethoxy-2,6-difluorophenyl)boronic acid

Standard CAS: 1310403-94-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1310403-94-1
Multi CAS
No
Molecular Formula
C8H9BF2O3
Molecular Weight
201.970000
Exact Mass
202.061281
SMILES
B(C1=C(C=C(C=C1F)OCC)F)(O)O
InChI
InChI=1S/C8H9BF2O3/c1-2-14-5-3-6(10)8(9(12)13)7(11)4-5/h3-4,12-13H,2H2,1H3
InChIKey
MCHIBZJJQDCWMG-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
47.35
TPSA
49.69

LogP / Solubility

WLOGP
0.04
MLOGP
0.04
XLogP3
0.04
Consensus LogP
0.04
Log S (ESOL)
-1.24
Class (ESOL)
Soluble
Log S (Ali)
-1.25
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.37
Class (SILICOS-IT)
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)
-3.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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