N,N'-bis(oxolan-2-ylmethyl)propanediamide

• ChemBase ID: 229127
• Molecular Formular: C13H22N2O4
• Molecular Mass: 270.32478
• Monoisotopic Mass: 270.15795719
• SMILES: C(C(=O)NCC1OCCC1)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(CC(=O)NCC1CCCO1)NCC1CCCO1
• InChI: InChI=1S/C13H22N2O4/c16-12(14-8-10-3-1-5-18-10)7-13(17)15-9-11-4-2-6-19-11/h10-11H,1-9H2,(H,14,16)(H,15,17)
• InChIKey: YQZIBQSZKSDPLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis(oxolan-2-ylmethyl)propanediamide
• IUPAC Traditional name: N,N'-bis(oxolan-2-ylmethyl)propanediamide
• Synonyms: N,N'-Bis-(tetrahydro-furan-2-ylmethyl)-malonamide

Database IDs

• MDL Number: MFCD03147304
• PubChem SID: 164285037
• PubChem CID: 3786560

CALCULATED PROPERTIES

• Acid pKa: 12.709421
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.66047233
• LogD (pH = 7.4): -0.6604744
• Log P: -0.66047233
• Molar Refractivity: 68.935 cm^3
• Polarizability: 27.0987 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 0.051

Product Information

• Purity: 95%