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CAS 849106-20-3 tert-Butyl 5-chloro-3-oxo-3H-spiro[isobenzofuran-1,4′-piperidine]-1′-carboxylate molecular structure lightbox
CAS RN: 849106-20-3

tert-Butyl 5-chloro-3-oxo-3H-spiro[isobenzofuran-1,4′-piperidine]-1′-carboxylate

  • Product code: SSC-192657
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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 849106-20-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

849106-20-3 / tert-butyl 5-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate

Standard CAS: 849106-20-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
849106-20-3
Multi CAS
No
Molecular Formula
C17H20CLNO4
Molecular Weight
337.800000
Exact Mass
337.108086
InChI
InChI=1S/C17H20ClNO4/c1-16(2,3)23-15(21)19-8-6-17(7-9-19)13-5-4-11(18)10-12(13)14(20)22-17/h4-5,10H,6-9H2,1-3H3
InChIKey
XWDPBBOKRCHLBT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
85.59
TPSA
55.84

LogP / Solubility

WLOGP
3.74
MLOGP
3.3
XLogP3
3.2
Consensus LogP
3.41
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13

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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