6-ethyl-2,3-dihydro-1,4-benzodioxin-5-ol

• ChemBase ID: 83369
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: O1c2c(c(ccc2OCC1)CC)O
• Canonical SMILES: CCc1ccc2c(c1O)OCCO2
• InChI: InChI=1S/C10H12O3/c1-2-7-3-4-8-10(9(7)11)13-6-5-12-8/h3-4,11H,2,5-6H2,1H3
• InChIKey: GPFZRKORQWZMKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2,3-dihydro-1,4-benzodioxin-5-ol
• IUPAC Traditional name: 6-ethyl-2,3-dihydro-1,4-benzodioxin-5-ol
• Synonyms: 6-ethyl-2,3-dihydro-1,4-benzodioxin-5-ol

Database IDs

• MDL Number: MFCD00099418
• PubChem SID: 162070487
• PubChem CID: 2780181

CALCULATED PROPERTIES

• Acid pKa: 10.250838
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1407955
• LogD (pH = 7.4): 2.1401951
• Log P: 2.140803
• Molar Refractivity: 48.6385 cm^3
• Polarizability: 18.857313 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true