2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)propanedioic acid

• ChemBase ID: 220161
• Molecular Formular: C12H12O6
• Molecular Mass: 252.22008
• Monoisotopic Mass: 252.0633881
• SMILES: C(C(=O)O)(C(=O)O)CC1Oc2c(OC1)cccc2
• Canonical SMILES: OC(=O)C(C(=O)O)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C12H12O6/c13-11(14)8(12(15)16)5-7-6-17-9-3-1-2-4-10(9)18-7/h1-4,7-8H,5-6H2,(H,13,14)(H,15,16)
• InChIKey: LLURXEPIGQJFOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)propanedioic acid
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)propanedioic acid

Database IDs

• PubChem SID: 164276071
• PubChem CID: 2951074

CALCULATED PROPERTIES

• Acid pKa: 2.4428751
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8430254
• LogD (pH = 7.4): -3.8899112
• Log P: 1.2844815
• Molar Refractivity: 58.5163 cm^3
• Polarizability: 23.187323 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds