8-formyl-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid

• ChemBase ID: 183104
• Molecular Formular: C10H8O5
• Molecular Mass: 208.16752
• Monoisotopic Mass: 208.03717336
• SMILES: c1(c2c(cc(C(=O)O)c1)COCO2)C=O
• Canonical SMILES: O=Cc1cc(cc2c1OCOC2)C(=O)O
• InChI: InChI=1S/C10H8O5/c11-3-7-1-6(10(12)13)2-8-4-14-5-15-9(7)8/h1-3H,4-5H2,(H,12,13)
• InChIKey: KEBABRDEGSDAMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-formyl-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid
• IUPAC Traditional name: 8-formyl-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid

Database IDs

• PubChem SID: 164239014
• PubChem CID: 3849399

CALCULATED PROPERTIES

• Acid pKa: 4.133182
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.38210166
• LogD (pH = 7.4): -2.077775
• Log P: 1.0000125
• Molar Refractivity: 50.769 cm^3
• Polarizability: 18.992918 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds