4-propoxyazepane

• ChemBase ID: 272265
• Molecular Formular: C9H19NO
• Molecular Mass: 157.25326
• Monoisotopic Mass: 157.14666423
• SMILES: N1CCC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCNCCC1
• InChI: InChI=1S/C9H19NO/c1-2-8-11-9-4-3-6-10-7-5-9/h9-10H,2-8H2,1H3
• InChIKey: QBTPBTNBMUKZBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propoxyazepane
• IUPAC Traditional name: 4-propoxyazepane
• Synonyms: 4-propoxyazepane

Database IDs

• MDL Number: MFCD18380635
• PubChem SID: 164328175
• PubChem CID: 50987934

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.06782
• LogD (pH = 7.4): -1.6457905
• Log P: 1.1650007
• Molar Refractivity: 47.0861 cm^3
• Polarizability: 18.799707 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.041

Product Information

• Purity: 95%