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CAS 1403763-31-4 (3S)-1-(3-Azetidinyl)-3-fluoro-Pyrrolidine molecular structure lightbox
CAS RN: 1403763-31-4

(3S)-1-(3-Azetidinyl)-3-fluoro-Pyrrolidine

  • Product code: SSC-050942
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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 1403763-31-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1403763-31-4 / (3S)-1-(azetidin-3-yl)-3-fluoropyrrolidine;dihydrochloride

Standard CAS: 1403763-31-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1403763-31-4
Multi CAS
No
Molecular Formula
C7H15Cl2FN2
Molecular Weight
217.110000
Exact Mass
216.059632
SMILES
C1CN(C[C@H]1F)C2CNC2.Cl.Cl
InChI
InChI=1S/C7H13FN2.2ClH/c8-6-1-2-10(5-6)7-3-9-4-7;;/h6-7,9H,1-5H2;2*1H/t6-;;/m0../s1
InChIKey
ZXAPTFRGTLQEMJ-ILKKLZGPSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.24
TPSA
15.27

LogP / Solubility

WLOGP
0.85
MLOGP
0.75
XLogP3
0.85
Consensus LogP
0.82
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
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)
-3.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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