2H,3H,4H,5H-naphtho[1,2-b]oxepin-5-one

• ChemBase ID: 239016
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: c12c(c3c(cc2)cccc3)OCCCC1=O
• Canonical SMILES: O=C1CCCOc2c1ccc1c2cccc1
• InChI: InChI=1S/C14H12O2/c15-13-6-3-9-16-14-11-5-2-1-4-10(11)7-8-12(13)14/h1-2,4-5,7-8H,3,6,9H2
• InChIKey: LQCGIKXOHOFGRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H,5H-naphtho[1,2-b]oxepin-5-one
• IUPAC Traditional name: 2H,3H,4H-naphtho[1,2-b]oxepin-5-one
• Synonyms: 2H,3H,4H,5H-naphtho[1,2-b]oxepin-5-one

Database IDs

• MDL Number: MFCD11207519
• PubChem SID: 164294926
• PubChem CID: 11106675

CALCULATED PROPERTIES

• Acid pKa: 14.971882
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.589702
• LogD (pH = 7.4): 2.589702
• Log P: 2.589702
• Molar Refractivity: 62.2695 cm^3
• Polarizability: 25.242544 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.05

Product Information

• Purity: 95%