CAS RN: 1223573-54-3
ethyl 2-(1-(benzylamino)cyclobutyl)acetate
- Product code: SSC-025313
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 |
1223573-54-3 / ethyl 2-[1-(benzylamino)cyclobutyl]acetate
Basic Information
CAS
1223573-54-3
Multi CAS
No
Molecular Formula
C15H21NO2
Molecular Weight
247.330000
Exact Mass
247.157229
SMILES
CCOC(=O)CC1(CCC1)NCC2=CC=CC=C2
InChI
InChI=1S/C15H21NO2/c1-2-18-14(17)11-15(9-6-10-15)16-12-13-7-4-3-5-8-13/h3-5,7-8,16H,2,6,9-12H2,1H3
InChIKey
AMSWIMSSZHYILM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.11
TPSA
38.33
LogP / Solubility
WLOGP
2.65
MLOGP
2.34
XLogP3
2.8
Consensus LogP
2.6
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly 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)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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