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CAS 1219606-33-3 N-Boc-3-(prop-2-yn-1-yloxy)azetidine molecular structure lightbox
CAS RN: 1219606-33-3

N-Boc-3-(prop-2-yn-1-yloxy)azetidine

  • Product code: SSC-024795
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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 1219606-33-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1219606-33-3 / tert-butyl 3-prop-2-ynoxyazetidine-1-carboxylate

Standard CAS: 1219606-33-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1219606-33-3
Multi CAS
No
Molecular Formula
C11H17NO3
Molecular Weight
211.260000
Exact Mass
211.120843
SMILES
CC(C)(C)OC(=O)N1CC(C1)OCC#C
InChI
InChI=1S/C11H17NO3/c1-5-6-14-9-7-12(8-9)10(13)15-11(2,3)4/h1,9H,6-8H2,2-4H3
InChIKey
OBUSYPFHNRORID-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.73
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
56.38
TPSA
38.77

LogP / Solubility

WLOGP
1.26
MLOGP
1.11
XLogP3
0.9
Consensus LogP
1.09
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
Class (SILICOS-IT)
Moderately 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)
-3.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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