CAS RN: 1380291-49-5
Cyclobutanepropanoic acid, 3-oxo-, phenylmethyl ester
- Product code: SSC-047992
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 | Shenzhen | Inquiry |
1380291-49-5 / benzyl 3-(3-oxocyclobutyl)propanoate
Basic Information
CAS
1380291-49-5
Multi CAS
No
Molecular Formula
C14H16O3
Molecular Weight
232.270000
Exact Mass
232.109944
SMILES
C1C(CC1=O)CCC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C14H16O3/c15-13-8-12(9-13)6-7-14(16)17-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKey
YEHSJORKHRBPCZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
63.2
TPSA
43.37
LogP / Solubility
WLOGP
2.49
MLOGP
2.19
XLogP3
1.6
Consensus LogP
2.09
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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)
-2.37
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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