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CAS 1651840-82-2 [1-(azetidin-3-yl)-4-piperidyl]methanol di trifluoro acetic acid salt molecular structure lightbox
CAS RN: 1651840-82-2

[1-(azetidin-3-yl)-4-piperidyl]methanol di trifluoro acetic acid salt

  • Product code: SSC-072192
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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 1651840-82-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1651840-82-2 / [1-(azetidin-3-yl)piperidin-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)

Standard CAS: 1651840-82-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1651840-82-2
Multi CAS
No
Molecular Formula
C13H20F6N2O5
Molecular Weight
398.300000
Exact Mass
398.127641
SMILES
C1CN(CCC1CO)C2CNC2.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C9H18N2O.2C2HF3O2/c12-7-8-1-3-11(4-2-8)9-5-10-6-9;2*3-2(4,5)1(6)7/h8-10,12H,1-7H2;2*(H,6,7)
InChIKey
CVNYWORGFLRUQY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.85
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
4
Molar refractivity
75.42
TPSA
110.1

LogP / Solubility

WLOGP
0.93
MLOGP
0.84
XLogP3
0.93
Consensus LogP
0.9
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-4.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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