1-(furan-3-carbonyl)-1,4-diazepane

• ChemBase ID: 261664
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(c1cocc1)N1CCCNCC1
• Canonical SMILES: O=C(c1ccoc1)N1CCNCCC1
• InChI: InChI=1S/C10H14N2O2/c13-10(9-2-7-14-8-9)12-5-1-3-11-4-6-12/h2,7-8,11H,1,3-6H2
• InChIKey: HVPYRRBZJNYSJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(furan-3-carbonyl)-1,4-diazepane
• Synonyms: 1-(furan-3-ylcarbonyl)-1,4-diazepane; 1-(3-furoyl)-1,4-diazepane

Database IDs

• CAS Number: 915923-81-8
• MDL Number: MFCD08691454
• PubChem SID: 164317574
• PubChem CID: 16772381

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9433908
• LogD (pH = 7.4): -1.3105052
• Log P: -0.06448486
• Molar Refractivity: 53.064 cm^3
• Polarizability: 20.056055 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 101°C
• Hydrophobicity(logP): -0.196

Product Information

• Purity: 95%