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

• ChemBase ID: 14938
• Molecular Formular: C12H12O5
• Molecular Mass: 236.22068
• Monoisotopic Mass: 236.06847348
• SMILES: c12c(ccc(c1)C(=O)CCC(=O)O)OCCO2
• Canonical SMILES: OC(=O)CCC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H12O5/c13-9(2-4-12(14)15)8-1-3-10-11(7-8)17-6-5-16-10/h1,3,7H,2,4-6H2,(H,14,15)
• InChIKey: LMDXEMFSAHAGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid
• Synonyms: 4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-4-oxo-butyric acid; 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid

Database IDs

• CAS Number: 54557-81-2
• MDL Number: MFCD00168683
• PubChem SID: 160978245
• PubChem CID: 2758835

CALCULATED PROPERTIES

• Acid pKa: 3.4313145
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1887118
• LogD (pH = 7.4): -2.5258965
• Log P: 0.8688886
• Molar Refractivity: 58.3115 cm^3
• Polarizability: 22.652649 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.418

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%