CAS RN: 5088-91-5
METHYL-6-CYANO NAPHTHALENE-2-CARBOXYLATE
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.20260213 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS5088-91-5
- Purity/Analytical Methods: >99.0%
5088-91-5 / methyl 6-cyanonaphthalene-2-carboxylate
Basic Information
CAS
5088-91-5
Multi CAS
No
Molecular Formula
C13H9NO2
Molecular Weight
211.220000
Exact Mass
211.063329
InChI
InChI=1S/C13H9NO2/c1-16-13(15)12-5-4-10-6-9(8-14)2-3-11(10)7-12/h2-7H,1H3
InChIKey
YACGNGQPYPCGOL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
60
TPSA
50.09
LogP / Solubility
WLOGP
2.5
MLOGP
2.2
XLogP3
2.7
Consensus LogP
2.47
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
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)
-2.23
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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