CAS RN: 868636-76-4
3-Pyridinecarboxylic acid, 5-chloro-2-Methyl-, ethyl 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.20251230 | 100mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS868636-76-4
- Purity/Analytical Methods: >99.0%
868636-76-4 / ethyl 5-chloro-2-methylpyridine-3-carboxylate
Basic Information
CAS
868636-76-4
Multi CAS
No
Molecular Formula
C9H10CLNO2
Molecular Weight
199.630000
Exact Mass
199.040006
InChI
InChI=1S/C9H10ClNO2/c1-3-13-9(12)8-4-7(10)5-11-6(8)2/h4-5H,3H2,1-2H3
InChIKey
PTFXNMXWXUGGBH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
49.94
TPSA
39.19
LogP / Solubility
WLOGP
2.22
MLOGP
1.95
XLogP3
2.1
Consensus LogP
2.09
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly 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)
-2.36
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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