CAS 868-54-2 2-Amino-1-propene-1,1,3-tricarbonitrile (HCID 13356)

Overview

has antithyroid activity; inhibits conversion of monoiodotyrosine to diiodotyrosine

Names & identifiers

Preferred name: 2-Amino-1-propene-1,1,3-tricarbonitrile
IUPAC: 2-aminoprop-1-ene-1,1,3-tricarbonitrile
English name: 2-Amino-1-propene-1,1,3-tricarbonitrile
Molecular formula: C6H4N4
Molecular weight: 132.12

Names & synonyms

868-54-22-Amino-1-propene-1,1,3-tricarbonitrileMalononitrile dimer2-Amino-1,1,3-tricyanopropene1,1,3-Tricyano-2-amino-1-propeneTRIAPOC6G895YHNNSC-77901DTXSID80235813RefChem:462912DTXCID10158304212-777-5

Show more names

TCAPU-9189AURORA KA-6310AminotrycinopropeneMALODINITRILE DIMERDICYANOMETHANE DIMER

2-aminoprop-1-ene-1,1,3-tricarbonitrile2-Amino-1,1,3-propenetricarbonitrile2-Amino-1,1,3-tricyano-1-propeneUpjohn 9189TCAP (VAN)1,1,3-Tricyano-2-aminopropene(1-Amino-2-cyanoethylidene)malononitrile1-PROPENE-1,1,3-TRICARBONITRILE, 2-AMINO-

Database identifiers

CAS: 868-54-2
PubChem CID: 13356
DTXSID: DTXSID80235813
ChEMBL: CHEMBL1341090
UNII: OC6G895YHN
EC Number: 212-777-5
Nikkaji: J87.374H

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 97.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 278

Experimental & physicochemical properties

SpringerMaterials PropertiesCrystal structure

LogP-0.13

Physicochemical properties

Melting point: 171 · 171-173 °C (lit.)
Boiling point: 234.02 °C · 234.02°C (rough estimate)
Density: 1.262 · 1.262
refractive index: 1.7 · 1.7000 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: -2.92 · -2.92±0.70(Predicted)
form: powder to crystal
color: White to Gray to Brown
Merck: 14 · 14,480
BRN: 1756131 · 1756131
InChI: 1S/C6H4N4/c7-2-1-6(10)5(3-8)4-9/h1,10H2
InChIKey: BNHGNFYPZNDLAF-UHFFFAOYSA-N
SMILES: N\C(CC#N)=C(\C#N)C#N
CAS DataBase Reference: 868 · 868-54-2(CAS DataBase Reference)
FDA UNII: 6 G895YHN · OC6G895YHN
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 6 · GHS06,GHS07
Signal word: Warning
Hazard statements: 301 · H301+H311+H331-H315-H319-H302
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22
Safety Statements: 22 · 22-24/25
RIDADR: 3259 · UN 3259 8/PG 3
WGK Germany: 3 · 3
RTECS: 2340000 · UD2340000
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269095 · 29269095
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2.4% (1 of 42) of reports.

Warning

H302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (95.2%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: UD2340000
ridadr: UN 3259 8/PG 3
hs_code: 29269095
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS06,GHS07
hazard_code: Xn
safety_code: 22-24/25
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H301+H311+H331-H315-H319-H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501

Chemistry & industry

Applications

Uses2-Amino-1,1,3-propenetricarbonitrile stimulates choline acetyltransferase activity in animals. A neurotrophic agent with potential therapeutic effect on cholinergic disorders.