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CAS 23500-57-4 3,3-Oxetanedimethanamine molecular structure lightbox
CAS RN: 23500-57-4

3,3-Oxetanedimethanamine

  • Product code: SSC-113554
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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 23500-57-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

23500-57-4 / [3-(aminomethyl)oxetan-3-yl]methanamine

Standard CAS: 23500-57-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23500-57-4
Multi CAS
No
Molecular Formula
C5H12N2O
Molecular Weight
116.160000
Exact Mass
116.094963
SMILES
C1C(CO1)(CN)CN
InChI
InChI=1S/C5H12N2O/c6-1-5(2-7)3-8-4-5/h1-4,6-7H2
InChIKey
UOLJQFVDVUKOSG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
31.36
TPSA
61.27

LogP / Solubility

WLOGP
-1.08
MLOGP
-0.96
XLogP3
-1.9
Consensus LogP
-1.31
Log S (ESOL)
0.25
Class (ESOL)
Highly soluble
Log S (Ali)
0.27
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.24
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.2

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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