CAS RN: 61147-43-1
3-(benzyloxy)benzonitrile(SALTDATA: FREE)
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250227 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS61147-43-1
- Purity/Analytical Methods: >99.0%
61147-43-1 / 3-phenylmethoxybenzonitrile
Basic Information
CAS
61147-43-1
Multi CAS
No
Molecular Formula
C14H11NO
Molecular Weight
209.240000
Exact Mass
209.084064
InChI
InChI=1S/C14H11NO/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-9H,11H2
InChIKey
VLZQTLUSPQUQLC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
61.93
TPSA
33.02
LogP / Solubility
WLOGP
3.14
MLOGP
2.76
XLogP3
3.5
Consensus LogP
3.13
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly 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)
-1.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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