![CAS 1383453-67-5 (4aR,7aR)-4-methyloctahydropyrrolo[3,4-b][1,4]oxazine dihydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1383453-67-5.gif)
CAS RN: 1383453-67-5
(4aR,7aR)-4-methyloctahydropyrrolo[3,4-b][1,4]oxazine dihydrochloride
- Product code: SSC-048252
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 |
1383453-67-5 / (4aR,7aR)-4-methyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride
Basic Information
CAS
1383453-67-5
Multi CAS
No
Molecular Formula
C7H16Cl2N2O
Molecular Weight
215.120000
Exact Mass
214.063969
SMILES
CN1CCO[C@H]2[C@H]1CNC2.Cl.Cl
InChI
InChI=1S/C7H14N2O.2ClH/c1-9-2-3-10-7-5-8-4-6(7)9;;/h6-8H,2-5H2,1H3;2*1H/t6-,7-;;/m1../s1
InChIKey
DASPSLWJQSFRBW-GPJOBVNKSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.52
TPSA
24.5
LogP / Solubility
WLOGP
0.13
MLOGP
0.12
XLogP3
0.13
Consensus LogP
0.13
Log S (ESOL)
-1.26
Class (ESOL)
Soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.17
Class (SILICOS-IT)
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)
-3.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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