![CAS 1549306-88-8 Methyl 3-(tert-butyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1549306-88-8.gif)
CAS RN: 1549306-88-8
Methyl 3-(tert-butyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS1549306-88-8
- Purity/Analytical Methods: >99.0%
1549306-88-8 / methyl 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
Basic Information
CAS
1549306-88-8
Multi CAS
No
Molecular Formula
C12H15N3O2
Molecular Weight
233.270000
Exact Mass
233.116427
SMILES
CC(C)(C)C1=NN=C2N1C=C(C=C2)C(=O)OC
InChI
InChI=1S/C12H15N3O2/c1-12(2,3)11-14-13-9-6-5-8(7-15(9)11)10(16)17-4/h5-7H,1-4H3
InChIKey
BSBFVNYXTNYWGB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
63.03
TPSA
56.49
LogP / Solubility
WLOGP
1.81
MLOGP
1.6
XLogP3
2.7
Consensus LogP
2.04
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86
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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