![CAS 269726-50-3 1H-Pyrrolo[2,3-b]pyridine-3-carbonitrile, 1-(1,1-diMethylethyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/269726-50-3.gif)
CAS RN: 269726-50-3
1H-Pyrrolo[2,3-b]pyridine-3-carbonitrile, 1-(1,1-diMethylethyl)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250811 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS269726-50-3
- Purity/Analytical Methods: >99.0%
269726-50-3 / 1-tert-butylpyrrolo[2,3-b]pyridine-3-carbonitrile
Basic Information
CAS
269726-50-3
Multi CAS
No
Molecular Formula
C12H13N3
Molecular Weight
199.250000
Exact Mass
199.110947
SMILES
CC(C)(C)N1C=C(C2=C1N=CC=C2)C#N
InChI
InChI=1S/C12H13N3/c1-12(2,3)15-8-9(7-13)10-5-4-6-14-11(10)15/h4-6,8H,1-3H3
InChIKey
XNYXASRSZHETNP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
59.44
TPSA
41.61
LogP / Solubility
WLOGP
2.66
MLOGP
2.34
XLogP3
1.9
Consensus LogP
2.3
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly 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)
-2.04
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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