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CAS 1313739-08-0 3-(NitroMethyl)oxetane molecular structure lightbox
CAS RN: 1313739-08-0

3-(NitroMethyl)oxetane

  • Product code: SSC-038200
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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 1313739-08-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1313739-08-0 / 3-(nitromethyl)oxetane

Standard CAS: 1313739-08-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1313739-08-0
Multi CAS
No
Molecular Formula
C4H7NO3
Molecular Weight
117.100000
Exact Mass
117.042593
SMILES
C1C(CO1)C[N+](=O)[O-]
InChI
InChI=1S/C4H7NO3/c6-5(7)1-4-2-8-3-4/h4H,1-3H2
InChIKey
NVBQHEINHFBKLF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
26.17
TPSA
52.37

LogP / Solubility

WLOGP
-0.09
MLOGP
-0.09
XLogP3
-0.1
Consensus LogP
-0.09
Log S (ESOL)
-0.38
Class (ESOL)
Very soluble
Log S (Ali)
-0.45
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.59
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)
-3.5

Drug-likeness / Medicinal Chemistry

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

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