4-(2H-1,3-benzodioxol-5-yl)oxane-4-carboxylic acid

• ChemBase ID: 263433
• Molecular Formular: C13H14O5
• Molecular Mass: 250.24726
• Monoisotopic Mass: 250.08412355
• SMILES: C1(c2cc3c(OCO3)cc2)(C(=O)O)CCOCC1
• Canonical SMILES: OC(=O)C1(CCOCC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H14O5/c14-12(15)13(3-5-16-6-4-13)9-1-2-10-11(7-9)18-8-17-10/h1-2,7H,3-6,8H2,(H,14,15)
• InChIKey: GORBYAZKHIDHJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)oxane-4-carboxylic acid
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)oxane-4-carboxylic acid
• Synonyms: 4-(2H-1,3-benzodioxol-5-yl)oxane-4-carboxylic acid

Database IDs

• MDL Number: MFCD10695531
• PubChem SID: 164319343
• PubChem CID: 43119060

CALCULATED PROPERTIES

• Acid pKa: 3.6391187
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.34689468
• LogD (pH = 7.4): -1.8182733
• Log P: 1.5107118
• Molar Refractivity: 61.7573 cm^3
• Polarizability: 24.389187 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277 - 279°C
• Hydrophobicity(logP): 1.001

Product Information

• Purity: 95%