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

• ChemBase ID: 144338
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1cc(oc1)C(=O)N1CCCNCC1
• Canonical SMILES: O=C(c1ccco1)N1CCNCCC1
• InChI: InChI=1S/C10H14N2O2/c13-10(9-3-1-8-14-9)12-6-2-4-11-5-7-12/h1,3,8,11H,2,4-7H2
• InChIKey: SDTBJQANMVJMSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(furan-2-carbonyl)-1,4-diazepane
• Synonyms: 1-(2-furoyl)-1,4-diazepane; 1-(2-Furoyl)-1,4-diazepane; 1-[(furan-2-yl)carbonyl]-1,4-diazepane

Database IDs

• CAS Number: 61903-13-7
• MDL Number: MFCD09049715
• PubChem SID: 162238553
• PubChem CID: 12694336

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0233607
• LogD (pH = 7.4): -1.3904562
• Log P: -0.14448373
• Molar Refractivity: 52.9415 cm^3
• Polarizability: 20.059408 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.196

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C10H14N2O2

DETAILS

Sigma Aldrich - CBR01084

Analysis Note
may contain up to 0.5 eq carbonate
Other Notes
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Legal Information
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