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CAS 905966-41-8 [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetonitrile(SALTDATA: FREE) molecular structure lightbox
CAS RN: 905966-41-8

[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetonitrile(SALTDATA: FREE)

Product Availability

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250207 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250712 100mg / 250mg / 1g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS905966-41-8
  • Purity/Analytical Methods: >99.0%
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905966-41-8 / 2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetonitrile

Standard CAS: 905966-41-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
905966-41-8
Multi CAS
Yes
Molecular Formula
BC13H16NO2
Molecular Weight
229.080000
Exact Mass
229.127409
InChI
InChI=1S/C13H16BNO2/c1-13(2)9-16-14(17-10-13)12-5-3-11(4-6-12)7-8-15/h3-6H,7,9-10H2,1-2H3
InChIKey
ABRQBFUTHRPJKV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
66.83
TPSA
42.25

LogP / Solubility

WLOGP
1.52
MLOGP
1.34
XLogP3
1.52
Consensus LogP
1.46
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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)
-3.04

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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