7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-one

• ChemBase ID: 239010
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c12C(=O)CCCOc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(=O)CCCO2
• InChI: InChI=1S/C11H12O3/c1-13-8-4-5-11-9(7-8)10(12)3-2-6-14-11/h4-5,7H,2-3,6H2,1H3
• InChIKey: CZDQPKDUJDKJRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-one
• IUPAC Traditional name: 7-methoxy-3,4-dihydro-2H-1-benzoxepin-5-one
• Synonyms: 7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-one

Database IDs

• MDL Number: MFCD11206488
• PubChem SID: 164294920
• PubChem CID: 13522479

CALCULATED PROPERTIES

• Acid pKa: 14.879523
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4425538
• LogD (pH = 7.4): 1.4425538
• Log P: 1.4425538
• Molar Refractivity: 52.2825 cm^3
• Polarizability: 20.218058 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.904

Product Information

• Purity: 95%