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

• ChemBase ID: 15196
• Molecular Formular: C10H10O5
• Molecular Mass: 210.1834
• Monoisotopic Mass: 210.05282342
• SMILES: c12c(ccc(c1)OCC(=O)O)OCCO2
• Canonical SMILES: OC(=O)COc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H10O5/c11-10(12)6-15-7-1-2-8-9(5-7)14-4-3-13-8/h1-2,5H,3-4,6H2,(H,11,12)
• InChIKey: HHBVMFFBGUGQMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02731438
• PubChem SID: 160978503
• PubChem CID: 3132402

CALCULATED PROPERTIES

• Acid pKa: 3.07494
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5871259
• LogD (pH = 7.4): -2.6583002
• Log P: 0.8066904
• Molar Refractivity: 49.5632 cm^3
• Polarizability: 19.616669 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds