![CAS 956004-47-0 (1S,5R)-Methyl 6,6-diMethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/956004-47-0.gif)
CAS RN: 956004-47-0
(1S,5R)-Methyl 6,6-diMethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
- Product code: SSC-211078
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
956004-47-0 / methyl 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
Basic Information
CAS
956004-47-0
Multi CAS
Yes
Molecular Formula
C9H16CLNO2
Molecular Weight
205.680000
Exact Mass
205.086956
InChI
InChI=1S/C9H15NO2/c1-9(2)5-4-10-7(6(5)9)8(11)12-3/h5-7,10H,4H2,1-3H3/t5-,6-,7?/m1/s1
InChIKey
KCIDWDVSBWPHLH-CQMSUOBXSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.82
TPSA
38.33
LogP / Solubility
WLOGP
0.83
MLOGP
0.73
XLogP3
0.83
Consensus LogP
0.8
Log S (ESOL)
-1.57
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
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)
-3.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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