9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-one

• ChemBase ID: 253816
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: c12c(OCCCC1=O)c(ccc2)C
• Canonical SMILES: O=C1CCCOc2c1cccc2C
• InChI: InChI=1S/C11H12O2/c1-8-4-2-5-9-10(12)6-3-7-13-11(8)9/h2,4-5H,3,6-7H2,1H3
• InChIKey: PQBKIFOBYHBUSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-one
• IUPAC Traditional name: 9-methyl-3,4-dihydro-2H-1-benzoxepin-5-one
• Synonyms: 9-methyl-3,4-dihydro-1-benzoxepin-5(2H)-one

Database IDs

• MDL Number: MFCD01648759
• PubChem SID: 164309726
• PubChem CID: 3613903

CALCULATED PROPERTIES

• Acid pKa: 15.077525
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1136465
• LogD (pH = 7.4): 2.1136465
• Log P: 2.1136465
• Molar Refractivity: 50.8605 cm^3
• Polarizability: 19.457474 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.375

Product Information

• Purity: 95%