![CAS 1936703-05-7 7-Chloro-pyrrolo[3,2-b]pyridine-1-carboxylic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1936703-05-7.gif)
CAS RN: 1936703-05-7
7-Chloro-pyrrolo[3,2-b]pyridine-1-carboxylic acid tert-butyl ester
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.20250429 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1936703-05-7
- Purity/Analytical Methods: >99.0%
1936703-05-7 / tert-butyl 7-chloropyrrolo[3,2-b]pyridine-1-carboxylate
Basic Information
CAS
1936703-05-7
Multi CAS
No
Molecular Formula
C12H13ClN2O2
Molecular Weight
252.690000
Exact Mass
252.066555
SMILES
CC(C)(C)OC(=O)N1C=CC2=NC=CC(=C21)Cl
InChI
InChI=1S/C12H13ClN2O2/c1-12(2,3)17-11(16)15-7-5-9-10(15)8(13)4-6-14-9/h4-7H,1-3H3
InChIKey
GJXSWQDZPDWHPU-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
66.38
TPSA
44.12
LogP / Solubility
WLOGP
3.47
MLOGP
3.06
XLogP3
2.9
Consensus LogP
3.14
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.19
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)
-1.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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