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CAS 721958-63-0 tert-butyl 6-fluoro-4-oxospiro[chroman-2,4′-piperidine]-1′-carboxylate molecular structure lightbox
CAS RN: 721958-63-0

tert-butyl 6-fluoro-4-oxospiro[chroman-2,4′-piperidine]-1′-carboxylate

  • Product code: SSC-181741
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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 721958-63-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

721958-63-0 / tert-butyl 6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

Standard CAS: 721958-63-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
721958-63-0
Multi CAS
No
Molecular Formula
C18FH22NO4
Molecular Weight
335.400000
Exact Mass
335.153286
InChI
InChI=1S/C18H22FNO4/c1-17(2,3)24-16(22)20-8-6-18(7-9-20)11-14(21)13-10-12(19)4-5-15(13)23-18/h4-5,10H,6-9,11H2,1-3H3
InChIKey
IZHCJTGKBMXNHV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
85.75
TPSA
55.84

LogP / Solubility

WLOGP
3.56
MLOGP
3.15
XLogP3
2.7
Consensus LogP
3.14
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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