1-(piperidin-4-yl)pyrrolidin-2-one

• ChemBase ID: 67244
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: N1(C(=O)CCC1)C1CCNCC1
• Canonical SMILES: O=C1CCCN1C1CCNCC1
• InChI: InChI=1S/C9H16N2O/c12-9-2-1-7-11(9)8-3-5-10-6-4-8/h8,10H,1-7H2
• InChIKey: CCWNMBJRWFCCOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-4-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(piperidin-4-yl)pyrrolidin-2-one
• Synonyms: 1-Piperidin-4-yl-pyrrolidin-2-one; 1-piperidin-4-ylpyrrolidin-2-one; 1-(4-piperidinyl)-2-pyrrolidinone; 1-(piperidin-4-yl)pyrrolidin-2-one

Database IDs

• CAS Number: 91596-61-1
• MDL Number: MFCD10700182
• PubChem SID: 162032980
• PubChem CID: 18314250

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.93234
• LogD (pH = 7.4): -3.247443
• Log P: -0.7121751
• Molar Refractivity: 47.311 cm^3
• Polarizability: 18.585028 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Partition Coefficient: -0.2
• Hydrophobicity(logP): -0.875

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%