2-amino-1H-imidazole-4,5-dicarbonitrile

• ChemBase ID: 150641
• Molecular Formular: C5H3N5
• Molecular Mass: 133.11082
• Monoisotopic Mass: 133.03884512
• SMILES: C(#N)c1c(nc([nH]1)N)C#N
• Canonical SMILES: N#Cc1[nH]c(nc1C#N)N
• InChI: InChI=1S/C5H3N5/c6-1-3-4(2-7)10-5(8)9-3/h(H3,8,9,10)
• InChIKey: MLOXIXGLIZLPDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1H-imidazole-4,5-dicarbonitrile
• IUPAC Traditional name: 2-amino-1H-imidazole-4,5-dicarbonitrile
• Synonyms: 2-Amino-4,5-imidazoledicarbonitrile; 4,5-dicyano-2-aminoimidazole; 2-Amino-1H-imidazole-4,5-dicarbonitrile; 2-氨基-4,5-咪唑二腈

Database IDs

• CAS Number: 40953-34-2
• EC Number: 255-163-2
• MDL Number: MFCD00129982
• PubChem SID: 162244802; 24863461
• PubChem CID: 170446

CALCULATED PROPERTIES

• Acid pKa: 8.65946
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27214006
• LogD (pH = 7.4): -0.29220003
• Log P: -0.27185634
• Molar Refractivity: 34.1352 cm^3
• Polarizability: 12.035576 Å^3
• Polar Surface Area: 102.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H3N5

DETAILS

Sigma Aldrich - 376744

Packaging
10, 50 g in glass bottle