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CAS 874-77-1 1-(4-METHYLPIPERAZINE)ACETONITRILE molecular structure lightbox
CAS RN: 874-77-1

1-(4-METHYLPIPERAZINE)ACETONITRILE

  • Product code: SSC-197293
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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, 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 874-77-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

874-77-1 / 2-(4-methylpiperazin-1-yl)acetonitrile

Standard CAS: 874-77-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
874-77-1
Multi CAS
No
Molecular Formula
C7H13N3
Molecular Weight
139.200000
Exact Mass
139.110947
InChI
InChI=1S/C7H13N3/c1-9-4-6-10(3-2-8)7-5-9/h3-7H2,1H3
InChIKey
XCUQQNRWWCWVOP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
39.55
TPSA
30.27

LogP / Solubility

WLOGP
-0.24
MLOGP
-0.22
XLogP3
-0.1
Consensus LogP
-0.19
Log S (ESOL)
-0.48
Class (ESOL)
Very soluble
Log S (Ali)
-0.53
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.48
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)
-3.74

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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