![CAS 1419101-12-4 3-Bromo-8-chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid ethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1419101-12-4.gif)
CAS RN: 1419101-12-4
3-Bromo-8-chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid ethyl ester
- Product code: SSC-052589
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1419101-12-4 / ethyl 3-bromo-7-chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
Basic Information
CAS
1419101-12-4
Multi CAS
No
Molecular Formula
C10H8BrClN2O2
Molecular Weight
303.540000
Exact Mass
301.945770
SMILES
CCOC(=O)C1=C(C2=NC=CC(=C2N1)Cl)Br
InChI
InChI=1S/C10H8BrClN2O2/c1-2-16-10(15)9-6(11)8-7(14-9)5(12)3-4-13-8/h3-4,14H,2H2,1H3
InChIKey
XFLVYLVKFXWMFO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.76
TPSA
54.98
LogP / Solubility
WLOGP
3.16
MLOGP
2.79
XLogP3
2.9
Consensus LogP
2.95
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33
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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