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

• ChemBase ID: 80020
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: O1c2c(ccc(c2)CCCC(=O)O)OCC1
• Canonical SMILES: OC(=O)CCCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H14O4/c13-12(14)3-1-2-9-4-5-10-11(8-9)16-7-6-15-10/h4-5,8H,1-3,6-7H2,(H,13,14)
• InChIKey: ZFCRXHHGVUYVTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14939-93-6
• MDL Number: MFCD00276566
• PubChem SID: 162067140
• PubChem CID: 2775720

CALCULATED PROPERTIES

• Acid pKa: 3.857259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36634824
• LogD (pH = 7.4): -1.221884
• Log P: 2.013264
• Molar Refractivity: 57.525 cm^3
• Polarizability: 22.543991 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 90%