2H,3H,4H,5H,7H,8H,9H,10H-naphtho[2,3-b]oxepin-5-one

• ChemBase ID: 239021
• Molecular Formular: C14H16O2
• Molecular Mass: 216.27564
• Monoisotopic Mass: 216.11502975
• SMILES: c12c(cc3c(c1)CCCC3)OCCCC2=O
• Canonical SMILES: O=C1CCCOc2c1cc1CCCCc1c2
• InChI: InChI=1S/C14H16O2/c15-13-6-3-7-16-14-9-11-5-2-1-4-10(11)8-12(13)14/h8-9H,1-7H2
• InChIKey: LEJNFCIXJPWKIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H,5H,7H,8H,9H,10H-naphtho[2,3-b]oxepin-5-one
• IUPAC Traditional name: 2H,3H,4H,7H,8H,9H,10H-naphtho[2,3-b]oxepin-5-one
• Synonyms: 2H,3H,4H,5H,7H,8H,9H,10H-naphtho[2,3-b]oxepin-5-one

Database IDs

• MDL Number: MFCD14659034
• PubChem SID: 164294931
• PubChem CID: 61398919

CALCULATED PROPERTIES

• Acid pKa: 15.186541
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0524793
• LogD (pH = 7.4): 3.0524793
• Log P: 3.0524793
• Molar Refractivity: 63.3015 cm^3
• Polarizability: 24.173641 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.448

Product Information

• Purity: 95%