CAS RN: 3121-71-9
1-Naphthyl Propionate
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.20250701 | 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTP1384
3121-71-9 / naphthalen-1-yl propanoate
Basic Information
CAS
3121-71-9
Multi CAS
Yes
Molecular Formula
C13H12O2
Molecular Weight
200.230000
Exact Mass
200.083730
InChI
InChI=1S/C13H12O2/c1-2-13(14)15-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3
InChIKey
FRXPDEZCWCPLIH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
59.87
TPSA
26.3
LogP / Solubility
WLOGP
3.16
MLOGP
2.78
XLogP3
3.3
Consensus LogP
3.08
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-1.7
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
