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CAS 1263178-12-6 tert-butyl 1-fluoro-3,9-diazaspiro[5.5]undecane-3-carboxylate molecular structure lightbox
CAS RN: 1263178-12-6

tert-butyl 1-fluoro-3,9-diazaspiro[5.5]undecane-3-carboxylate

  • Product code: SSC-033352
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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 1263178-12-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1263178-12-6 / tert-butyl 5-fluoro-3,9-diazaspiro[5.5]undecane-3-carboxylate

Standard CAS: 1263178-12-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1263178-12-6
Multi CAS
No
Molecular Formula
C14H25FN2O2
Molecular Weight
272.360000
Exact Mass
272.190006
SMILES
CC(C)(C)OC(=O)N1CCC2(CCNCC2)C(C1)F
InChI
InChI=1S/C14H25FN2O2/c1-13(2,3)19-12(18)17-9-6-14(11(15)10-17)4-7-16-8-5-14/h11,16H,4-10H2,1-3H3
InChIKey
AFFBBRWEWALSGX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.93
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.86
TPSA
41.57

LogP / Solubility

WLOGP
2.34
MLOGP
2.06
XLogP3
1.8
Consensus LogP
2.07
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72

Drug-likeness / Medicinal Chemistry

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

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