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CAS 696588-36-0 tert-butyl 3-(4-formylphenoxy)azetidine-1-carboxylate molecular structure lightbox
CAS RN: 696588-36-0

tert-butyl 3-(4-formylphenoxy)azetidine-1-carboxylate

  • Product code: SSC-179377
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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 696588-36-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

696588-36-0 / tert-butyl 3-(4-formylphenoxy)azetidine-1-carboxylate

Standard CAS: 696588-36-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
696588-36-0
Multi CAS
No
Molecular Formula
C15H19NO4
Molecular Weight
277.310000
Exact Mass
277.131408
InChI
InChI=1S/C15H19NO4/c1-15(2,3)20-14(18)16-8-13(9-16)19-12-6-4-11(10-17)5-7-12/h4-7,10,13H,8-9H2,1-3H3
InChIKey
DOXFYGKXIJWHCD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
74.05
TPSA
55.84

LogP / Solubility

WLOGP
2.5
MLOGP
2.21
XLogP3
2.1
Consensus LogP
2.27
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
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)
-2.64

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
1.5

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