2,4-dicyano-3-methylpentanediamide

• ChemBase ID: 149009
• Molecular Formular: C8H10N4O2
• Molecular Mass: 194.1906
• Monoisotopic Mass: 194.08037558
• SMILES: CC(C(C#N)C(=O)N)C(C#N)C(=O)N
• Canonical SMILES: CC(C(C(=O)N)C#N)C(C(=O)N)C#N
• InChI: InChI=1S/C8H10N4O2/c1-4(5(2-9)7(11)13)6(3-10)8(12)14/h4-6H,1H3,(H2,11,13)(H2,12,14)
• InChIKey: XLQBCZSOEGHLAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dicyano-3-methylpentanediamide
• IUPAC Traditional name: 2,4-dicyano-3-methylpentanediamide
• Synonyms: 2,4-Dicyano-3-methylglutaramide; 2,4-二氰基-3-甲基戊二酰胺

Database IDs

• CAS Number: 5447-66-5
• EC Number: 226-665-9
• MDL Number: MFCD00008014
• PubChem SID: 24851571; 162243178
• PubChem CID: 95498

CALCULATED PROPERTIES

• Acid pKa: 3.7926047
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.179444
• LogD (pH = 7.4): -5.5458517
• Log P: -1.6955249
• Molar Refractivity: 46.873 cm^3
• Polarizability: 17.711666 Å^3
• Polar Surface Area: 133.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-160 °C(lit.)

Safety Information

• RTECS: MA3000000
• European Hazard Symbols: Toxic (T)
• UN Number: 3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3439 6.1/PG 2

Product Information

• Purity: 99%
• Linear Formula: CH3CH[CH(CN)CONH2]2

DETAILS

Sigma Aldrich - 192910

Packaging
50 g in glass bottle