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CAS 943311-33-9 6-[(1-Hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]nicotinonitrile molecular structure lightbox
CAS RN: 943311-33-9

6-[(1-Hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]nicotinonitrile

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250313 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS943311-33-9
  • Purity/Analytical Methods: >99.0%
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943311-33-9 / 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile

Standard CAS: 943311-33-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
943311-33-9
Multi CAS
No
Molecular Formula
BC13H9N2O3
Molecular Weight
252.030000
Exact Mass
252.070622
InChI
InChI=1S/C13H9BN2O3/c15-6-9-1-4-13(16-7-9)19-11-2-3-12-10(5-11)8-18-14(12)17/h1-5,7,17H,8H2
InChIKey
SOSLTXWXZNBJIP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
67.86
TPSA
75.37

LogP / Solubility

WLOGP
0.96
MLOGP
0.85
XLogP3
0.96
Consensus LogP
0.92
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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)
-3.57

Drug-likeness / Medicinal Chemistry

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

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