1-(oxolane-2-carbonyl)-1,4-diazepane

• ChemBase ID: 268784
• Molecular Formular: C10H18N2O2
• Molecular Mass: 198.26212
• Monoisotopic Mass: 198.13682783
• SMILES: C(=O)(N1CCCNCC1)C1OCCC1
• Canonical SMILES: O=C(C1CCCO1)N1CCNCCC1
• InChI: InChI=1S/C10H18N2O2/c13-10(9-3-1-8-14-9)12-6-2-4-11-5-7-12/h9,11H,1-8H2
• InChIKey: ISSPTTIRJJAKRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolane-2-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(oxolane-2-carbonyl)-1,4-diazepane
• Synonyms: 1-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepane; 1-[(oxolan-2-yl)carbonyl]-1,4-diazepane

Database IDs

• CAS Number: 63035-27-8
• MDL Number: MFCD08691453
• PubChem SID: 164324694
• PubChem CID: 13100546

CALCULATED PROPERTIES

• Acid pKa: 19.941164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4944258
• LogD (pH = 7.4): -1.861701
• Log P: -0.6152726
• Molar Refractivity: 53.6198 cm^3
• Polarizability: 21.132917 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): -0.159

Product Information

• Purity: 95%