1-(pyrrolidine-1-carbonyl)pyrrolidine

• ChemBase ID: 80226
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: N1(CCCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)N1CCCC1
• InChI: InChI=1S/C9H16N2O/c12-9(10-5-1-2-6-10)11-7-3-4-8-11/h1-8H2
• InChIKey: HPTQKSXAQBHFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidine-1-carbonyl)pyrrolidine
• IUPAC Traditional name: 1-(pyrrolidine-1-carbonyl)pyrrolidine
• Synonyms: Di(pyrrolidin-1-yl)methanone; 1,1'-Carbonyldi(pyrrolidine); 1,1'-Carbonyldipyrrolidine; Di(pyrrolidin-1-yl)Methanone

Database IDs

• CAS Number: 81759-25-3
• MDL Number: MFCD00216641
• Beilstein Number: 1637732
• PubChem SID: 162067346
• PubChem CID: 736440

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.3424652
• LogD (pH = 7.4): 0.34246534
• Log P: 0.34246534
• Molar Refractivity: 47.8114 cm^3
• Polarizability: 18.200504 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 148-150°C/11mm; 148-150°C
• Flash Point: 113°C; 113°C(235°F)
• Density: 1.086
• Refractive Index: 1.513

Safety Information

• Storage Warning: Irritant/Light Sensitive; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%; 98%