CAS RN: 2121828-09-7
methyl 2-isobutylpyridine-3-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.20260529 | 100mg / 250mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS2121828-09-7
- Purity/Analytical Methods: >99.0%
2121828-09-7 / methyl 2-(2-methylpropyl)pyridine-3-carboxylate
Basic Information
CAS
2121828-09-7
Multi CAS
No
Molecular Formula
C11H15NO2
Molecular Weight
193.240000
Exact Mass
193.110279
SMILES
CC(C)CC1=C(C=CC=N1)C(=O)OC
InChI
InChI=1S/C11H15NO2/c1-8(2)7-10-9(11(13)14-3)5-4-6-12-10/h4-6,8H,7H2,1-3H3
InChIKey
NWALSGSGQJFDQW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
54.12
TPSA
39.19
LogP / Solubility
WLOGP
2.07
MLOGP
1.82
XLogP3
2.3
Consensus LogP
2.06
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately 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)
-2.43
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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