2-(2H-1,3-benzodioxol-5-yloxy)propanoic acid

• ChemBase ID: 17832
• Molecular Formular: C10H10O5
• Molecular Mass: 210.1834
• Monoisotopic Mass: 210.05282342
• SMILES: c12c(cc(cc1)OC(C(=O)O)C)OCO2
• Canonical SMILES: OC(=O)C(Oc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C10H10O5/c1-6(10(11)12)15-7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5H2,1H3,(H,11,12)
• InChIKey: FXTIYEKZZYPBFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)propanoic acid
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yloxy)propanoic acid
• Synonyms: 2-(Benzo[1,3]dioxol-5-yloxy)-propionic acid; 2-(1,3-benzodioxol-5-yloxy)propanoic acid

Database IDs

• CAS Number: 106690-34-0
• MDL Number: MFCD03422219
• PubChem SID: 160981139
• PubChem CID: 3164939

CALCULATED PROPERTIES

• Acid pKa: 2.9974756
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9793209
• LogD (pH = 7.4): -1.9893353
• Log P: 1.4855555
• Molar Refractivity: 48.8666 cm^3
• Polarizability: 19.6141 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.697

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%