4-ethyl-4-methyl-2,6-dioxopiperidine-3,5-dicarbonitrile

• ChemBase ID: 144707
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: CCC1(C(C(=O)NC(=O)C1C#N)C#N)C
• Canonical SMILES: CCC1(C)C(C#N)C(=O)NC(=O)C1C#N
• InChI: InChI=1S/C10H11N3O2/c1-3-10(2)6(4-11)8(14)13-9(15)7(10)5-12/h6-7H,3H2,1-2H3,(H,13,14,15)
• InChIKey: ISARNQWKABTJEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-4-methyl-2,6-dioxopiperidine-3,5-dicarbonitrile
• IUPAC Traditional name: 4-ethyl-4-methyl-2,6-dioxopiperidine-3,5-dicarbonitrile
• Synonyms: 4-Ethyl-4-methyl-2,6-dioxo-3,5-piperidine dicarbonitrile; 2,4-Dicyano-3-ethyl-3-methylglutarimide; 4-乙基-4-甲基-2,6-二氧-3,5-哌啶二甲腈; 2,4-二氰基-3-乙基-3-甲基戊二酰亚胺

Database IDs

• CAS Number: 1135-62-2
• MDL Number: MFCD00023875
• PubChem SID: 162238919; 24879496
• PubChem CID: 98931

CALCULATED PROPERTIES

• Acid pKa: 3.4918535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3545802
• LogD (pH = 7.4): -3.8005493
• Log P: 0.06798747
• Molar Refractivity: 51.0491 cm^3
• Polarizability: 19.480309 Å^3
• Polar Surface Area: 93.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-187 °C(lit.)

Safety Information

• RTECS: TM7066160
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• 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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H11N3O2

DETAILS

Sigma Aldrich - 555827

Packaging
5 g in glass bottle