![CAS 66504-40-3 1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/66504-40-3.gif)
CAS RN: 66504-40-3
1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
- Product code: SSC-176204
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
66504-40-3 / 1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
Basic Information
CAS
66504-40-3
Multi CAS
Yes
Molecular Formula
C11H11CL2N
Molecular Weight
228.110000
Exact Mass
227.026855
InChI
InChI=1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2
InChIKey
BSMNRYCSBFHEMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
59.12
TPSA
12.03
LogP / Solubility
WLOGP
2.85
MLOGP
2.52
XLogP3
3
Consensus LogP
2.79
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-2.08
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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