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CAS 796113-35-4 tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)piperidine-1-carboxylate molecular structure lightbox
CAS RN: 796113-35-4

tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)piperidine-1-carboxylate

  • Product code: SSC-188742
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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 796113-35-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

796113-35-4 / tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)piperidine-1-carboxylate

Standard CAS: 796113-35-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
796113-35-4
Multi CAS
No
Molecular Formula
C16H23NO6
Molecular Weight
325.360000
Exact Mass
325.152537
InChI
InChI=1S/C16H23NO6/c1-15(2,3)23-14(20)17-8-6-10(7-9-17)11-12(18)21-16(4,5)22-13(11)19/h6-9H2,1-5H3
InChIKey
HTNIQTXRQKOORC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.69
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
80.33
TPSA
82.14

LogP / Solubility

WLOGP
2.15
MLOGP
1.91
XLogP3
1.9
Consensus LogP
1.99
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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