![CAS 1779121-90-2 ethyl3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1779121-90-2.gif)
CAS RN: 1779121-90-2
ethyl3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate
- Product code: SSC-077788
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 | Shenzhen | Inquiry |
1779121-90-2 / ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate
Basic Information
CAS
1779121-90-2
Multi CAS
No
Molecular Formula
C9H11BrN2O3
Molecular Weight
275.100000
Exact Mass
273.995300
SMILES
CCOC(=O)C1=NN2CCCOC2=C1Br
InChI
InChI=1S/C9H11BrN2O3/c1-2-14-9(13)7-6(10)8-12(11-7)4-3-5-15-8/h2-5H2,1H3
InChIKey
MTPVDOWFOIXMFF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
56
TPSA
53.35
LogP / Solubility
WLOGP
1.6
MLOGP
1.42
XLogP3
1.8
Consensus LogP
1.61
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.26
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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