CAS RN: 191478-92-9
2,6-Bis(tert-butyl)pyridine-4-carboxylic acid, 2,6-Bis(tert-butyl)-4-carboxypyridine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250222 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS191478-92-9
- Purity/Analytical Methods: >99.0%
191478-92-9 / 2,6-ditert-butylpyridine-4-carboxylic acid
Basic Information
CAS
191478-92-9
Multi CAS
No
Molecular Formula
C14H21NO2
Molecular Weight
235.320000
Exact Mass
235.157229
SMILES
CC(C)(C)C1=CC(=CC(=N1)C(C)(C)C)C(=O)O
InChI
InChI=1S/C14H21NO2/c1-13(2,3)10-7-9(12(16)17)8-11(15-10)14(4,5)6/h7-8H,1-6H3,(H,16,17)
InChIKey
BWHIWEBPMRLTOT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.6
TPSA
50.19
LogP / Solubility
WLOGP
3.37
MLOGP
2.97
XLogP3
3.8
Consensus LogP
3.38
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly 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)
-1.76
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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![CAS 191482-37-8 Phenylmethyl 2-deoxy-2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-3-O-(phenylmethyl)-4,6-O-[(R)-phenylmethylene]-beta-D-glucopyranoside molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/191482-37-8.gif)
