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CAS 397843-61-7 4-(PHENOXYMETHYL)PHENYLBORONIC ACID molecular structure lightbox
CAS RN: 397843-61-7

4-(PHENOXYMETHYL)PHENYLBORONIC ACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250301 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS397843-61-7
  • Purity/Analytical Methods: >99.0%
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397843-61-7 / [4-(phenoxymethyl)phenyl]boronic acid

Standard CAS: 397843-61-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
397843-61-7
Multi CAS
Yes
Molecular Formula
BC13H13O3
Molecular Weight
228.050000
Exact Mass
228.095774
InChI
InChI=1S/C13H13BO3/c15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13/h1-9,15-16H,10H2
InChIKey
IXDHTLPOOZIZJX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
67.04
TPSA
49.69

LogP / Solubility

WLOGP
0.95
MLOGP
0.84
XLogP3
0.95
Consensus LogP
0.91
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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)
-3.44

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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