CAS RN: 1181816-13-6
ethyl 3-(benzyloxy)-1-cyanocyclobutane-1-carboxylate
- Product code: SSC-018020
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 | Hong Kong | Inquiry |
1181816-13-6 / ethyl 1-cyano-3-phenylmethoxycyclobutane-1-carboxylate
Ethyl 3-(benzyloxy)-1-cyanocyclobutanecarboxylate | ethyl 3-(benzyloxy)-1-cyanocyclobutane-1-carboxylate | Cyclobutanecarboxylic acid, 1-cyano-3-(phenylmethoxy)-, ethyl ester
Basic Information
CAS
1181816-13-6
Multi CAS
No
Molecular Formula
C15H17NO3
Molecular Weight
259.300000
Exact Mass
259.120843
SMILES
CCOC(=O)C1(CC(C1)OCC2=CC=CC=C2)C#N
InChI
InChI=1S/C15H17NO3/c1-2-18-14(17)15(11-16)8-13(9-15)19-10-12-6-4-3-5-7-12/h3-7,13H,2,8-10H2,1H3
InChIKey
HELWVAKDFIDWJS-UHFFFAOYSA-N
Synonyms
Ethyl 3-(benzyloxy)-1-cyanocyclobutanecarboxylate
ethyl 3-(benzyloxy)-1-cyanocyclobutane-1-carboxylate
Cyclobutanecarboxylic acid, 1-cyano-3-(phenylmethoxy)-, ethyl ester
MFCD26381166
ethyl 1-cyano-3-phenylmethoxycyclobutane-1-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
68.93
TPSA
59.32
LogP / Solubility
WLOGP
2.44
MLOGP
2.15
XLogP3
2.1
Consensus LogP
2.23
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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