3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propanoic acid

• ChemBase ID: 30241
• Molecular Formular: C11H12O5
• Molecular Mass: 224.20998
• Monoisotopic Mass: 224.06847348
• SMILES: c12cc(ccc1OCCO2)OCCC(=O)O
• Canonical SMILES: OC(=O)CCOc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C11H12O5/c12-11(13)3-4-14-8-1-2-9-10(7-8)16-6-5-15-9/h1-2,7H,3-6H2,(H,12,13)
• InChIKey: NYPSUFSSNJPUNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propanoic acid
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propanoic acid
• Synonyms: 3-(2,3-Dihydro-benzo[1,4]dioxin-6-yloxy)-propionic acid

Database IDs

• MDL Number: MFCD05053651
• PubChem SID: 160993548
• PubChem CID: 651475

CALCULATED PROPERTIES

• Acid pKa: 3.4500022
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.99598336
• LogD (pH = 7.4): -2.3460205
• Log P: 1.0437031
• Molar Refractivity: 54.2626 cm^3
• Polarizability: 21.43888 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false