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

• ChemBase ID: 269622
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: c1(cc2c(OCCO2)cc1)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C11H12O4/c1-7(11(12)13)8-2-3-9-10(6-8)15-5-4-14-9/h2-3,6-7H,4-5H2,1H3,(H,12,13)
• InChIKey: REEHPTZXDPTHNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
• Synonyms: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid

Database IDs

• MDL Number: MFCD11590415
• PubChem SID: 164325532
• PubChem CID: 10035945

CALCULATED PROPERTIES

• Acid pKa: 3.761215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07254971
• LogD (pH = 7.4): -1.6126527
• Log P: 1.667113
• Molar Refractivity: 52.8975 cm^3
• Polarizability: 20.71135 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.647

Product Information

• Purity: 95%