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CAS 1309208-83-0 1-(azetidin-3-yl)ethan-1-one, trifluoroacetic acid molecular structure lightbox
CAS RN: 1309208-83-0

1-(azetidin-3-yl)ethan-1-one, trifluoroacetic acid

  • Product code: SSC-037457
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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 1309208-83-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1309208-83-0 / 1-(azetidin-3-yl)ethanone;2,2,2-trifluoroacetic acid

Standard CAS: 1309208-83-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1309208-83-0
Multi CAS
No
Molecular Formula
C7H10F3NO3
Molecular Weight
213.150000
Exact Mass
213.061278
SMILES
CC(=O)C1CNC1.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C5H9NO.C2HF3O2/c1-4(7)5-2-6-3-5;3-2(4,5)1(6)7/h5-6H,2-3H2,1H3;(H,6,7)
InChIKey
PJMDMFFDGCWHJN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.71
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
40.73
TPSA
66.4

LogP / Solubility

WLOGP
0.43
MLOGP
0.38
XLogP3
0.43
Consensus LogP
0.41
Log S (ESOL)
-1.37
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.52
Class (SILICOS-IT)
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)
-3.72

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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