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 | Shanghai | Inquiry |
2173996-41-1 / ethyl 2-amino-2-cyclobutylacetate;hydrochloride
Basic Information
CAS
2173996-41-1
Multi CAS
No
Molecular Formula
C8H16ClNO2
Molecular Weight
193.670000
Exact Mass
193.086956
SMILES
CCOC(=O)C(C1CCC1)N.Cl
InChI
InChI=1S/C8H15NO2.ClH/c1-2-11-8(10)7(9)6-4-3-5-6;/h6-7H,2-5,9H2,1H3;1H
InChIKey
TWRPOUQPJVBNHO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.2
TPSA
52.32
LogP / Solubility
WLOGP
1.1
MLOGP
0.97
XLogP3
1.1
Consensus LogP
1.06
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.19
Class (SILICOS-IT)
Moderately 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)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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