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CAS 133940-72-4 2,5-Pyrazinedicarbonitrile, 3,6-diamino- molecular structure lightbox
CAS RN: 133940-72-4

2,5-Pyrazinedicarbonitrile, 3,6-diamino-

  • Product code: SSC-041039
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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, 1g, 5g
  • 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 133940-72-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 0 Out of Stock Hong Kong Inquiry
1g >97% 0 Out of Stock Beijing Inquiry
5g >97% 0 Out of Stock Hong Kong Inquiry

133940-72-4 / 3,6-diaminopyrazine-2,5-dicarbonitrile

Standard CAS: 133940-72-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133940-72-4
Multi CAS
No
Molecular Formula
C6H4N6
Molecular Weight
160.140000
Exact Mass
160.049744
SMILES
C(#N)C1=C(N=C(C(=N1)N)C#N)N
InChI
InChI=1S/C6H4N6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h(H2,10,11)(H2,9,12)
InChIKey
VNDBCICANXNQOW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
40.29
TPSA
125.4

LogP / Solubility

WLOGP
-0.62
MLOGP
-0.55
XLogP3
0.3
Consensus LogP
-0.29
Log S (ESOL)
-0.82
Class (ESOL)
Very soluble
Log S (Ali)
-0.43
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.19
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.13

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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