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CAS 1823273-12-6 tert-butyl 3,3-difluoro-1,6-diazaspiro[3.4]octane-6-carboxylate molecular structure lightbox
CAS RN: 1823273-12-6

tert-butyl 3,3-difluoro-1,6-diazaspiro[3.4]octane-6-carboxylate

  • Product code: SSC-083532
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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 1823273-12-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1823273-12-6 / tert-butyl 3,3-difluoro-1,7-diazaspiro[3.4]octane-7-carboxylate

Standard CAS: 1823273-12-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1823273-12-6
Multi CAS
No
Molecular Formula
C11H18F2N2O2
Molecular Weight
248.270000
Exact Mass
248.133634
SMILES
CC(C)(C)OC(=O)N1CCC2(C1)C(CN2)(F)F
InChI
InChI=1S/C11H18F2N2O2/c1-9(2,3)17-8(16)15-5-4-10(7-15)11(12,13)6-14-10/h14H,4-7H2,1-3H3
InChIKey
WDPRNRPYIYPRAN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.1
TPSA
41.57

LogP / Solubility

WLOGP
1.6
MLOGP
1.42
XLogP3
1.1
Consensus LogP
1.37
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
Class (SILICOS-IT)
Moderately 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)
-3.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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