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CAS 1350636-97-3 3-Oxetaneacetonitrile molecular structure lightbox
CAS RN: 1350636-97-3

3-Oxetaneacetonitrile

  • Product code: SSC-042958
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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 1350636-97-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1350636-97-3 / 2-(oxetan-3-yl)acetonitrile

Standard CAS: 1350636-97-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1350636-97-3
Multi CAS
No
Molecular Formula
C5H7NO
Molecular Weight
97.120000
Exact Mass
97.052764
SMILES
C1C(CO1)CC#N
InChI
InChI=1S/C5H7NO/c6-2-1-5-3-7-4-5/h5H,1,3-4H2
InChIKey
LDVDJSCCYCAJSA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
24.54
TPSA
33.02

LogP / Solubility

WLOGP
0.55
MLOGP
0.47
XLogP3
-0.2
Consensus LogP
0.27
Log S (ESOL)
-0.72
Class (ESOL)
Very soluble
Log S (Ali)
-0.75
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.86
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)
-2.92

Drug-likeness / Medicinal Chemistry

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

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