5-(azepan-1-yl)furan-2-carbaldehyde

• ChemBase ID: 12963
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c1cc(oc1N1CCCCCC1)C=O
• Canonical SMILES: O=Cc1ccc(o1)N1CCCCCC1
• InChI: InChI=1S/C11H15NO2/c13-9-10-5-6-11(14-10)12-7-3-1-2-4-8-12/h5-6,9H,1-4,7-8H2
• InChIKey: PXBGLUZBWRZSRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepan-1-yl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(azepan-1-yl)furan-2-carbaldehyde
• Synonyms: 5-Azepan-1-yl-furan-2-carbaldehyde

Database IDs

• CAS Number: 436088-58-3
• MDL Number: MFCD02629620
• PubChem SID: 160976270
• PubChem CID: 801513

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2382646
• LogD (pH = 7.4): 2.2382646
• Log P: 2.2382646
• Molar Refractivity: 55.4578 cm^3
• Polarizability: 20.560549 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false