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CAS 5747-23-9 2-PHENYL-1,3,2-BENZODIOXABOROLE molecular structure lightbox
CAS RN: 5747-23-9

2-PHENYL-1,3,2-BENZODIOXABOROLE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250310 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS5747-23-9
  • Purity/Analytical Methods: >99.0%
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5747-23-9 / 2-phenyl-1,3,2-benzodioxaborole

Standard CAS: 5747-23-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5747-23-9
Multi CAS
Yes
Molecular Formula
BC12H9O2
Molecular Weight
196.010000
Exact Mass
196.069560
InChI
InChI=1S/C12H9BO2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H
InChIKey
NDSRMXNIVBRWFG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
59.53
TPSA
18.46

LogP / Solubility

WLOGP
1.85
MLOGP
1.63
XLogP3
1.85
Consensus LogP
1.78
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6

Drug-likeness / Medicinal Chemistry

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

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