![CAS 1956378-91-8 ETHYL 3-BROMO-1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB14015722(1).gif)
CAS RN: 1956378-91-8
ETHYL 3-BROMO-1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXYLATE
- Product code: SSC-092499
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 | Hong Kong | Inquiry |
1956378-91-8 / ethyl 3-bromo-1H-pyrrolo[3,2-b]pyridine-6-carboxylate
Basic Information
CAS
1956378-91-8
Multi CAS
No
Molecular Formula
C10H9BrN2O2
Molecular Weight
269.090000
Exact Mass
267.984740
SMILES
CCOC(=O)C1=CC2=C(C(=CN2)Br)N=C1
InChI
InChI=1S/C10H9BrN2O2/c1-2-15-10(14)6-3-8-9(13-4-6)7(11)5-12-8/h3-5,12H,2H2,1H3
InChIKey
PNHPAXQYAIDUBF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.75
TPSA
54.98
LogP / Solubility
WLOGP
2.5
MLOGP
2.21
XLogP3
2
Consensus LogP
2.24
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly 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)
-2.59
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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