![CAS 1228183-72-9 tert-Butyl 3-iodo-5-(trifluoromethyl)-1H-pyrrolo-[2,3-b]pyridine-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1228183-72-9.gif)
CAS RN: 1228183-72-9
tert-Butyl 3-iodo-5-(trifluoromethyl)-1H-pyrrolo-[2,3-b]pyridine-1-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.20260228 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1228183-72-9
- Purity/Analytical Methods: >99.0%
1228183-72-9 / tert-butyl 3-iodo-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
Basic Information
CAS
1228183-72-9
Multi CAS
No
Molecular Formula
C13H12F3IN2O2
Molecular Weight
412.150000
Exact Mass
411.989560
SMILES
CC(C)(C)OC(=O)N1C=C(C2=C1N=CC(=C2)C(F)(F)F)I
InChI
InChI=1S/C13H12F3IN2O2/c1-12(2,3)21-11(20)19-6-9(17)8-4-7(13(14,15)16)5-18-10(8)19/h4-6H,1-3H3
InChIKey
CTOFYYMHNAVHTR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
79.08
TPSA
44.12
LogP / Solubility
WLOGP
4.44
MLOGP
3.94
XLogP3
4.1
Consensus LogP
4.16
Log S (ESOL)
-5.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.03
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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