CAS RN: 1120214-99-4
3-BroMo-5-cyclohexyl-4,5-dihydro-isoxazole
- Product code: SSC-012552
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 |
1120214-99-4 / 3-bromo-5-cyclohexyl-4,5-dihydro-1,2-oxazole
Basic Information
CAS
1120214-99-4
Multi CAS
Yes
Molecular Formula
C9H14BrNO
Molecular Weight
232.120000
Exact Mass
231.025880
SMILES
C1CCC(CC1)C2CC(=NO2)Br
InChI
InChI=1S/C9H14BrNO/c10-9-6-8(12-11-9)7-4-2-1-3-5-7/h7-8H,1-6H2
InChIKey
ZLKOMDURKIDQEB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
52.43
TPSA
21.59
LogP / Solubility
WLOGP
3.06
MLOGP
2.7
XLogP3
3.4
Consensus LogP
3.05
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
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)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501
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