1-acetylpiperidine-4-carbonitrile

• ChemBase ID: 86160
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: N1(C(=O)C)CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C8H12N2O/c1-7(11)10-4-2-8(6-9)3-5-10/h8H,2-5H2,1H3
• InChIKey: NFDGRMQIOHRQHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetylpiperidine-4-carbonitrile
• IUPAC Traditional name: 1-acetylpiperidine-4-carbonitrile
• Synonyms: 1-acetylpiperidine-4-carbonitrile; 1-Acetyl-4-piperidinecarbonitrile; 1-Acetyl-isonipecotonitrile; 1-Acetyl-4-cyanopiperidine

Database IDs

• CAS Number: 25503-91-7
• MDL Number: MFCD00221055
• PubChem SID: 162073276
• PubChem CID: 2756286

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.45187676
• LogD (pH = 7.4): -0.4518767
• Log P: -0.45187667
• Molar Refractivity: 41.6205 cm^3
• Polarizability: 15.804878 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol; Ether; Methanol
• Apperance: Yellow Solid

Product Information

• Purity: 97%; 98%

DETAILS

Toronto Research Chemicals - A172090

Intermediate in the preparation of CNS depressants.

REFERENCES

• Duncan, R., et al.: J. Med. Chem., 13, 1 (1970)