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CAS 5623-94-9 1-Piperazinebutanenitrile(9CI) molecular structure lightbox
CAS RN: 5623-94-9

1-Piperazinebutanenitrile(9CI)

  • Product code: SSC-164215
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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: 5g
  • 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 5623-94-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

5623-94-9 / 4-piperazin-1-ylbutanenitrile

Standard CAS: 5623-94-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5623-94-9
Multi CAS
No
Molecular Formula
C8H15N3
Molecular Weight
153.220000
Exact Mass
153.126597
InChI
InChI=1S/C8H15N3/c9-3-1-2-6-11-7-4-10-5-8-11/h10H,1-2,4-8H2
InChIKey
YWKVYGFJHOLYRV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.16
TPSA
39.06

LogP / Solubility

WLOGP
0.2
MLOGP
0.17
XLogP3
-0.3
Consensus LogP
0.02
Log S (ESOL)
-0.72
Class (ESOL)
Very soluble
Log S (Ali)
-0.96
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.18
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)
-3.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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