![CAS 192189-17-6 tert-butyl 3-bromo-1H-pyrrolo[2,3-c]pyridine-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/192189-17-6.gif)
CAS RN: 192189-17-6
tert-butyl 3-bromo-1H-pyrrolo[2,3-c]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.20251128 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS192189-17-6
- Purity/Analytical Methods: >99.0%
192189-17-6 / tert-butyl 3-bromopyrrolo[2,3-c]pyridine-1-carboxylate
Basic Information
CAS
192189-17-6
Multi CAS
No
Molecular Formula
C12H13BrN2O2
Molecular Weight
297.150000
Exact Mass
296.016040
SMILES
CC(C)(C)OC(=O)N1C=C(C2=C1C=NC=C2)Br
InChI
InChI=1S/C12H13BrN2O2/c1-12(2,3)17-11(16)15-7-9(13)8-4-5-14-6-10(8)15/h4-7H,1-3H3
InChIKey
GYYPHTDECKDRTB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
69.07
TPSA
44.12
LogP / Solubility
WLOGP
3.58
MLOGP
3.16
XLogP3
2.9
Consensus LogP
3.21
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.99
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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