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CAS 958451-72-4 4-difluoromethoxy-3-methyl-benzeneboronic acid molecular structure lightbox
CAS RN: 958451-72-4

4-difluoromethoxy-3-methyl-benzeneboronic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250615 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS958451-72-4
  • Purity/Analytical Methods: >99.0%
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958451-72-4 / [4-(difluoromethoxy)-3-methylphenyl]boronic acid

Standard CAS: 958451-72-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
958451-72-4
Multi CAS
No
Molecular Formula
BC8F2H9O3
Molecular Weight
201.970000
Exact Mass
202.061281
InChI
InChI=1S/C8H9BF2O3/c1-5-4-6(9(12)13)2-3-7(5)14-8(10)11/h2-4,8,12-13H,1H3
InChIKey
HNSXGLPRKOFDNV-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
47.64
TPSA
49.69

LogP / Solubility

WLOGP
0.28
MLOGP
0.24
XLogP3
0.28
Consensus LogP
0.27
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
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)
-3.76

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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