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CAS 1187-42-4 Diaminomaleonitrile molecular structure lightbox
CAS RN: 1187-42-4

Diaminomaleonitrile

  • Product code: SSC-018614
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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, 10g, 25g, 100g
  • 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 1187-42-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 0 Out of Stock Beijing Inquiry
10g >97% 0 Out of Stock Shanghai Inquiry
25g >97% 0 Out of Stock Hong Kong Inquiry
100g >97% 0 Out of Stock Hong Kong Inquiry

1187-42-4 / (Z)-2,3-diaminobut-2-enedinitrile

2,3-Diaminobut-2-enedinitrile | diaminobut-2-enedinitrile | DAMN;Hydrogen cyanide tetramer

Standard CAS: 1187-42-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1187-42-4
Multi CAS
Yes
Molecular Formula
C4H4N4
Molecular Weight
108.100000
Exact Mass
108.043596
SMILES
C(#N)/C(=C(\C#N)/N)/N
InChI
InChI=1S/C4H4N4/c5-1-3(7)4(8)2-6/h7-8H2/b4-3-
InChIKey
DPZSNGJNFHWQDC-ARJAWSKDSA-N
Synonyms
2,3-Diaminobut-2-enedinitrile diaminobut-2-enedinitrile DAMN;Hydrogen cyanide tetramer SCHEMBL171 DPZSNGJNFHWQDC-UHFFFAOYSA-N

Physical Properties

Melting Point
352 to 365 °F (NTP, 1992)
Physical Description
Diaminomaleonitrile is a brown powder. (NTP, 1992)
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should keep this material in a tightly-closed container under an inert atmosphere, and store it at refrigerated temperatures. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
26.63
TPSA
99.62

LogP / Solubility

WLOGP
-0.84
MLOGP
-0.75
XLogP3
-1
Consensus LogP
-0.86
Log S (ESOL)
0.02
Class (ESOL)
Highly soluble
Log S (Ali)
0.16
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.33
Class (SILICOS-IT)
Highly 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)
-3.97

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (27.6%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (72.4%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (70.7%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (70.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P405, and P501

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