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CAS 1311182-72-5 2-(4-Methylbenzyloxy) phenylboronic acid molecular structure lightbox
CAS RN: 1311182-72-5

2-(4-Methylbenzyloxy) phenylboronic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260628 250mg In stock Shanghai Inquiry
  • Product code: LINM905275
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1311182-72-5 / [2-[(4-methylphenyl)methoxy]phenyl]boronic acid

Standard CAS: 1311182-72-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1311182-72-5
Multi CAS
No
Molecular Formula
C14H15BO3
Molecular Weight
242.080000
Exact Mass
242.111425
SMILES
B(C1=CC=CC=C1OCC2=CC=C(C=C2)C)(O)O
InChI
InChI=1S/C14H15BO3/c1-11-6-8-12(9-7-11)10-18-14-5-3-2-4-13(14)15(16)17/h2-9,16-17H,10H2,1H3
InChIKey
YOUDZABXDDGGLL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
71.78
TPSA
49.69

LogP / Solubility

WLOGP
1.25
MLOGP
1.11
XLogP3
1.25
Consensus LogP
1.2
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-3.31

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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