CAS RN: 39528-57-9
1-NAPHTHOYLACETONITRILE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250627 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS39528-57-9
- Purity/Analytical Methods: >99.0%
39528-57-9 / 3-naphthalen-1-yl-3-oxopropanenitrile
Basic Information
CAS
39528-57-9
Multi CAS
No
Molecular Formula
C13H9NO
Molecular Weight
195.220000
Exact Mass
195.068414
InChI
InChI=1S/C13H9NO/c14-9-8-13(15)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8H2
InChIKey
MBLQCEBCGPRVBB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
58.51
TPSA
40.86
LogP / Solubility
WLOGP
2.94
MLOGP
2.58
XLogP3
2.7
Consensus LogP
2.74
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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