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CAS 25503-91-7 1-ACETYLPIPERIDINE-4-CARBONITRILE molecular structure lightbox
CAS RN: 25503-91-7

1-ACETYLPIPERIDINE-4-CARBONITRILE

  • Product code: SSC-121513
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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: ＞97%
  • 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 25503-91-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

25503-91-7 / 1-acetylpiperidine-4-carbonitrile

Standard CAS: 25503-91-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25503-91-7
Multi CAS
No
Molecular Formula
C8H12N2O
Molecular Weight
152.190000
Exact Mass
152.094963
SMILES
CC(=O)N1CCC(CC1)C#N
InChI
InChI=1S/C8H12N2O/c1-7(11)10-4-2-8(6-9)3-5-10/h8H,2-5H2,1H3
InChIKey
NFDGRMQIOHRQHF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.75
H-bond acceptors
2
Molar refractivity
40.59
TPSA
44.1

LogP / Solubility

WLOGP
0.77
MLOGP
0.67
XLogP3
-0.1
Consensus LogP
0.45
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-1.36
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.29
Class (SILICOS-IT)
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)
-3.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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