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CAS 850568-53-5 3-(3-BORONOPHENYL)ACRYLONITRILE molecular structure lightbox
CAS RN: 850568-53-5

3-(3-BORONOPHENYL)ACRYLONITRILE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250204 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS850568-53-5
  • Purity/Analytical Methods: >99.0%
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850568-53-5 / [3-(2-cyanoethenyl)phenyl]boronic acid

Standard CAS: 850568-53-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
850568-53-5
Multi CAS
Yes
Molecular Formula
BC9H8NO2
Molecular Weight
172.980000
Exact Mass
173.064809
InChI
InChI=1S/C9H8BNO2/c11-6-2-4-8-3-1-5-9(7-8)10(12)13/h1-5,7,12-13H
InChIKey
YDSLGHLJEJPWNC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
50.91
TPSA
64.25

LogP / Solubility

WLOGP
-0.1
MLOGP
-0.09
XLogP3
-0.1
Consensus LogP
-0.1
Log S (ESOL)
-1.06
Class (ESOL)
Soluble
Log S (Ali)
-0.91
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.94
Class (SILICOS-IT)
Very 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)
-3.84

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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