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CAS 255882-96-3 2-Azetidinecarboxylicacid,1-ethyl-,(2S)-(9CI) molecular structure lightbox
CAS RN: 255882-96-3

2-Azetidinecarboxylicacid,1-ethyl-,(2S)-(9CI)

  • Product code: SSC-121704
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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 255882-96-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

255882-96-3 / 1-ethylazetidine-2-carboxylic acid

Standard CAS: 255882-96-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
255882-96-3
Multi CAS
No
Molecular Formula
C6H11NO2
Molecular Weight
129.160000
Exact Mass
129.078979
SMILES
CCN1CCC1C(=O)O
InChI
InChI=1S/C6H11NO2/c1-2-7-4-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
InChIKey
WSXZOQFRPRFFSL-YFKPBYRVSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
33.29
TPSA
40.54

LogP / Solubility

WLOGP
0.17
MLOGP
0.14
XLogP3
-1.9
Consensus LogP
-0.53
Log S (ESOL)
-0.61
Class (ESOL)
Very soluble
Log S (Ali)
-0.74
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.88
Class (SILICOS-IT)
Very 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)
-3.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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