diaminobut-2-enedinitrile

• ChemBase ID: 85667
• Molecular Formular: C4H4N4
• Molecular Mass: 108.10136
• Monoisotopic Mass: 108.04359615
• SMILES: N/C(=C(\C#N)/N)/C#N
• Canonical SMILES: N#C/C(=C(/C#N)\N)/N
• InChI: InChI=1S/C4H4N4/c5-1-3(7)4(8)2-6/h7-8H2
• InChIKey: DPZSNGJNFHWQDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diaminobut-2-enedinitrile; (2E)-diaminobut-2-enedinitrile
• IUPAC Traditional name: diaminobut-2-enedinitrile; (2E)-diaminobut-2-enedinitrile
• Synonyms: 2,3-Diamino-1,4-dicyanobut-2-ene; 2,3-Diaminobut-2-ene-1,4-dinitrile; (2Z)-2,3-Diaminobut-2-ene-1,4-dinitrile; 2,3-Diaminomaleonitrile; 2,3-diaminobut-2-enedinitrile; 2,3-diaminofumaronitrile; DAMN; Diaminomaleonitrile; 二氨基马来腈

Database IDs

• CAS Number: 1187-42-4; 18514-52-8
• EC Number: 214-697-6
• MDL Number: MFCD00001870; MFCD00064109
• Beilstein Number: 878333
• PubChem SID: 162072783; 24850041
• PubChem CID: 2795571

CALCULATED PROPERTIES

• Acid pKa: 19.863813
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9033605
• LogD (pH = 7.4): -1.9033605
• Log P: -1.9033605
• Molar Refractivity: 29.8154 cm^3
• Polarizability: 9.8784 Å^3
• Polar Surface Area: 99.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-179 °C(lit.); 178-179°C; 178-182°C

Safety Information

• Storage Warning: Toxic; Toxic/Light Sensitive
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3439 6.1/PG 3

Product Information

• Purity: ≥95% (N); 97%; 98%
• Grade: technical
• Linear Formula: NCC(NH2)=C(NH2)CN

DETAILS

Apollo Scientific Ltd - OR3131

Mixture of E/Z isomers

Sigma Aldrich - 163880

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 33091

Other Notes
Reagent for the synthesis of pyrazine derivatives1,2