![CAS 2102502-56-5 methyl 2-((1R,5S,6s)-3-azabicyclo[3.1.0]hexan-6-yl)acetate hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2102502-56-5.png)
CAS RN: 2102502-56-5
methyl 2-((1R,5S,6s)-3-azabicyclo[3.1.0]hexan-6-yl)acetate hydrochloride
- Product code: SSC-100059
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 | Beijing | Inquiry |
2102502-56-5 / methyl 2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;hydrochloride
Basic Information
CAS
2102502-56-5
Multi CAS
No
Molecular Formula
C8H14ClNO2
Molecular Weight
191.650000
Exact Mass
191.071306
SMILES
COC(=O)CC1[C@H]2[C@@H]1CNC2.Cl
InChI
InChI=1S/C8H13NO2.ClH/c1-11-8(10)2-5-6-3-9-4-7(5)6;/h5-7,9H,2-4H2,1H3;1H/t5?,6-,7+;
InChIKey
FXYGUPVLDIACMR-FXFNDYDPSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.22
TPSA
38.33
LogP / Solubility
WLOGP
0.44
MLOGP
0.38
XLogP3
0.44
Consensus LogP
0.42
Log S (ESOL)
-1.17
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.51
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)
-3.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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