3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid

• ChemBase ID: 18564
• Molecular Formular: C12H14O5
• Molecular Mass: 238.23656
• Monoisotopic Mass: 238.08412355
• SMILES: c1c2c(cc(c1OC)CCC(=O)O)OCCO2
• Canonical SMILES: COc1cc2OCCOc2cc1CCC(=O)O
• InChI: InChI=1S/C12H14O5/c1-15-9-7-11-10(16-4-5-17-11)6-8(9)2-3-12(13)14/h6-7H,2-5H2,1H3,(H,13,14)
• InChIKey: HVAJNPNNLMFLOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
• IUPAC Traditional name: 3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
• Synonyms: 3-(7-Methoxy-2,3-dihydro-benzo[1,4]dioxin-6-yl)-propionic acid

Database IDs

• MDL Number: MFCD08144776
• PubChem SID: 160981871
• PubChem CID: 6497066

CALCULATED PROPERTIES

• Acid pKa: 3.7061484
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.38184267
• LogD (pH = 7.4): -1.8919618
• Log P: 1.411024
• Molar Refractivity: 59.3872 cm^3
• Polarizability: 23.261555 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