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CAS 4558-87-6 4-Piperidinone, 2,5-dimethyl- molecular structure lightbox
CAS RN: 4558-87-6

4-Piperidinone, 2,5-dimethyl-

  • Product code: SSC-153294
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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 4558-87-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

4558-87-6 / 2,5-dimethylpiperidin-4-one

Standard CAS: 4558-87-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4558-87-6
Multi CAS
No
Molecular Formula
C7H13NO
Molecular Weight
127.180000
Exact Mass
127.099714
InChI
InChI=1S/C7H13NO/c1-5-4-8-6(2)3-7(5)9/h5-6,8H,3-4H2,1-2H3
InChIKey
KZAGJHDAWXVDQX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.86
H-bond acceptors
2
H-bond donors
1
Molar refractivity
36.25
TPSA
29.1

LogP / Solubility

WLOGP
0.57
MLOGP
0.5
XLogP3
0.3
Consensus LogP
0.46
Log S (ESOL)
-0.99
Class (ESOL)
Very soluble
Log S (Ali)
-1.02
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.96
Class (SILICOS-IT)
Very 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)
-3.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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