![CAS 125208-06-2 2-BROMO-6-METHYL-5H-PYRROLO[2,3-B]PYRAZINE-7-CARBOXYLIC ACID ETHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/125208-06-2.gif)
CAS RN: 125208-06-2
2-BROMO-6-METHYL-5H-PYRROLO[2,3-B]PYRAZINE-7-CARBOXYLIC ACID ETHYL ESTER
- Product code: SSC-029941
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 | Shanghai | Inquiry |
125208-06-2 / ethyl 2-bromo-6-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate
Basic Information
CAS
125208-06-2
Multi CAS
No
Molecular Formula
C10H10BrN3O2
Molecular Weight
284.110000
Exact Mass
282.995640
SMILES
CCOC(=O)C1=C(NC2=NC=C(N=C12)Br)C
InChI
InChI=1S/C10H10BrN3O2/c1-3-16-10(15)7-5(2)13-9-8(7)14-6(11)4-12-9/h4H,3H2,1-2H3,(H,12,13)
InChIKey
ZYRHBUINOLXYSO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.28
TPSA
67.87
LogP / Solubility
WLOGP
2.21
MLOGP
1.95
XLogP3
2
Consensus LogP
2.05
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
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)
-2.89
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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