![CAS 229613-93-8 (3ar,4r,6s,6as)-methyl 4-(tert-butoxycarbonylamino)-3-(pentan-3-yl)-4,5,6,6a-tetrahydro-3ah-cyclopenta[d]isoxazole-6-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/11261300.gif)
CAS RN: 229613-93-8
(3ar,4r,6s,6as)-methyl 4-(tert-butoxycarbonylamino)-3-(pentan-3-yl)-4,5,6,6a-tetrahydro-3ah-cyclopenta[d]isoxazole-6-carboxylate
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock2 grade groups
- Product code: SSC-111631
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 |
229613-93-8 / 2-bromo-4-nitroquinoline
Basic Information
CAS
229613-93-8
Multi CAS
No
Molecular Formula
C9H5BrN2O2
Molecular Weight
253.050000
Exact Mass
251.953440
SMILES
C1=CC=C2C(=C1)C(=CC(=N2)Br)[N+](=O)[O-]
InChI
InChI=1S/C9H5BrN2O2/c10-9-5-8(12(13)14)6-3-1-2-4-7(6)11-9/h1-5H
InChIKey
UZEYIWTXAADTSC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
56.1
TPSA
56.03
LogP / Solubility
WLOGP
2.91
MLOGP
2.56
XLogP3
3.1
Consensus LogP
2.86
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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