CAS RN: 87544-83-0
3-Pyridinecarboxylic acid, 4-cyano-, methyl ester
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.20250505 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS87544-83-0
- Purity/Analytical Methods: >99.0%
87544-83-0 / methyl 4-cyanopyridine-3-carboxylate
Basic Information
CAS
87544-83-0
Multi CAS
No
Molecular Formula
C8H6N2O2
Molecular Weight
162.150000
Exact Mass
162.042927
InChI
InChI=1S/C8H6N2O2/c1-12-8(11)7-5-10-3-2-6(7)4-9/h2-3,5H,1H3
InChIKey
HEVXMDBAMNSGET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
40.29
TPSA
62.98
LogP / Solubility
WLOGP
0.74
MLOGP
0.65
XLogP3
0.4
Consensus LogP
0.6
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.45
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18
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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