2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid

• ChemBase ID: 31444
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: c12c(OCCCO2)ccc(c1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C11H12O4/c12-11(13)7-8-2-3-9-10(6-8)15-5-1-4-14-9/h2-3,6H,1,4-5,7H2,(H,12,13)
• InChIKey: CQJUSOWHUIENHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid
• IUPAC Traditional name: 3,4-dihydro-2H-1,5-benzodioxepin-7-ylacetic acid
• Synonyms: 2-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)acetic acid; (3,4-Dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-acetic acid

Database IDs

• MDL Number: MFCD01790620
• PubChem SID: 160994751
• PubChem CID: 6498854

CALCULATED PROPERTIES

• Acid pKa: 3.8139548
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.50463206
• LogD (pH = 7.4): -2.071832
• Log P: 1.1840863
• Molar Refractivity: 53.1884 cm^3
• Polarizability: 20.711964 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false