1,3-bis(pyrrolidin-1-yl)propane-1,3-dione

• ChemBase ID: 229198
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: C(=O)(CC(=O)N1CCCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C11H18N2O2/c14-10(12-5-1-2-6-12)9-11(15)13-7-3-4-8-13/h1-9H2
• InChIKey: RRAQUGBKFRBAOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(pyrrolidin-1-yl)propane-1,3-dione
• IUPAC Traditional name: 1,3-bis(pyrrolidin-1-yl)propane-1,3-dione
• Synonyms: 1,3-Di-pyrrolidin-1-yl-propane-1,3-dione

Database IDs

• CAS Number: 27579-35-7
• MDL Number: MFCD00118879
• PubChem SID: 164285108
• PubChem CID: 727848

CALCULATED PROPERTIES

• Acid pKa: 12.606274
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.23870334
• LogD (pH = 7.4): -0.238706
• Log P: -0.2387033
• Molar Refractivity: 57.301 cm^3
• Polarizability: 21.975462 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.075

Product Information

• Purity: 95%