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CAS 1251773-23-5 [2-(phenanthren-9-yl)phenyl]boronicacid molecular structure lightbox
CAS RN: 1251773-23-5

[2-(phenanthren-9-yl)phenyl]boronicacid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251226 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1251773-23-5
  • Purity/Analytical Methods: >99.0%
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1251773-23-5 / (2-phenanthren-9-ylphenyl)boronic acid

Standard CAS: 1251773-23-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1251773-23-5
Multi CAS
No
Molecular Formula
C20H15BO2
Molecular Weight
298.100000
Exact Mass
298.116510
SMILES
B(C1=CC=CC=C1C2=CC3=CC=CC=C3C4=CC=CC=C42)(O)O
InChI
InChI=1S/C20H15BO2/c22-21(23)20-12-6-5-11-18(20)19-13-14-7-1-2-8-15(14)16-9-3-4-10-17(16)19/h1-13,22-23H
InChIKey
LCMHFRQDKFRQOZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
20
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
96.72
TPSA
40.46

LogP / Solubility

WLOGP
3.34
MLOGP
2.95
XLogP3
3.34
Consensus LogP
3.21
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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