CAS RN: 1016535-83-3
2-(4-(4-methoxybenzyloxy)phenyl)acetonitrile
Product Availability
Choose a grade to view its available package options.
10 package records7 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250218 | 5mg / 25mg / 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1016535-83-3
- Purity/Analytical Methods: >99.0%
1016535-83-3 / 2-[4-[(4-fluorophenyl)methoxy]phenyl]acetonitrile
Oct3/4-inducer-1 | 2-(4-((4-Fluorobenzyl)oxy)phenyl)acetonitrile | MDK35833
Basic Information
CAS
1016535-83-3
Multi CAS
Yes
Molecular Formula
C15H12FNO
Molecular Weight
241.260000
Exact Mass
241.090292
SMILES
C1=CC(=CC=C1CC#N)OCC2=CC=C(C=C2)F
InChI
InChI=1S/C15H12FNO/c16-14-5-1-13(2-6-14)11-18-15-7-3-12(4-8-15)9-10-17/h1-8H,9,11H2
InChIKey
PXFUNIXWNXRVEJ-UHFFFAOYSA-N
Synonyms
Oct3/4-inducer-1
2-(4-((4-Fluorobenzyl)oxy)phenyl)acetonitrile
MDK35833
Benzeneacetonitrile, 4-[(4-fluorophenyl)methoxy]-
MFCD09929139
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
66.49
TPSA
33.02
LogP / Solubility
WLOGP
3.47
MLOGP
3.06
XLogP3
3.1
Consensus LogP
3.21
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly 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)
-1.73
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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