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CAS 54166-15-3 3-BENZYLOXYCYCLOBUTANE-1,1-DICARBOXYLIC ACID DIETHYL ESTER molecular structure lightbox
CAS RN: 54166-15-3

3-BENZYLOXYCYCLOBUTANE-1,1-DICARBOXYLIC ACID DIETHYL ESTER

  • Product code: SSC-161760
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 54166-15-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

54166-15-3 / diethyl 3-phenylmethoxycyclobutane-1,1-dicarboxylate

Standard CAS: 54166-15-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54166-15-3
Multi CAS
Yes
Molecular Formula
C17H22O5
Molecular Weight
306.400000
Exact Mass
306.146724
InChI
InChI=1S/C17H22O5/c1-3-20-15(18)17(16(19)21-4-2)10-14(11-17)22-12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3
InChIKey
OSQKNXLJUGYQHW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
79.95
TPSA
61.83

LogP / Solubility

WLOGP
2.48
MLOGP
2.19
XLogP3
2.6
Consensus LogP
2.42
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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