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CAS 1781121-31-0 3-Oxetanemethanamine, 3-(difluoromethyl)- molecular structure lightbox
CAS RN: 1781121-31-0

3-Oxetanemethanamine, 3-(difluoromethyl)-

  • Product code: SSC-078318
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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: 0.25g
  • 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 1781121-31-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1781121-31-0 / [3-(difluoromethyl)oxetan-3-yl]methanamine

Standard CAS: 1781121-31-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1781121-31-0
Multi CAS
No
Molecular Formula
C5H9F2NO
Molecular Weight
137.130000
Exact Mass
137.065220
SMILES
C1C(CO1)(CN)C(F)F
InChI
InChI=1S/C5H9F2NO/c6-4(7)5(1-8)2-9-3-5/h4H,1-3,8H2
InChIKey
NYNCJBLFQIECEU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
28.31
TPSA
35.25

LogP / Solubility

WLOGP
0.23
MLOGP
0.19
XLogP3
-0.1
Consensus LogP
0.11
Log S (ESOL)
-0.7
Class (ESOL)
Very soluble
Log S (Ali)
-0.85
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.98
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)
-3.4

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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