CAS RN: 2090123-47-8
3-(tert-Butyl)-6-chloropicolinonitrile
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.20250525 | 25mg / 50mg / 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2090123-47-8
- Purity/Analytical Methods: >99.0%
2090123-47-8 / 3-tert-butyl-6-chloropyridine-2-carbonitrile
Basic Information
CAS
2090123-47-8
Multi CAS
No
Molecular Formula
C10H11ClN2
Molecular Weight
194.660000
Exact Mass
194.061076
SMILES
CC(C)(C)C1=C(N=C(C=C1)Cl)C#N
InChI
InChI=1S/C10H11ClN2/c1-10(2,3)7-4-5-9(11)13-8(7)6-12/h4-5H,1-3H3
InChIKey
LCQPJPFKTSGYRO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
52.66
TPSA
36.68
LogP / Solubility
WLOGP
2.9
MLOGP
2.56
XLogP3
3.5
Consensus LogP
2.99
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-1.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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