4-(2H-1,3-benzodioxol-5-yloxy)butanoic acid

• ChemBase ID: 31464
• Molecular Formular: C11H12O5
• Molecular Mass: 224.20998
• Monoisotopic Mass: 224.06847348
• SMILES: c12cc(ccc1OCO2)OCCCC(=O)O
• Canonical SMILES: OC(=O)CCCOc1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H12O5/c12-11(13)2-1-5-14-8-3-4-9-10(6-8)16-7-15-9/h3-4,6H,1-2,5,7H2,(H,12,13)
• InChIKey: TUKIMVAQBCKDGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yloxy)butanoic acid
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yloxy)butanoic acid
• Synonyms: 4-(2H-1,3-benzodioxol-5-yloxy)butanoic acid; 4-(Benzo[1,3]dioxol-5-yloxy)-butyric acid

Database IDs

• MDL Number: MFCD07403058
• PubChem SID: 160994771
• PubChem CID: 6499911

CALCULATED PROPERTIES

• Acid pKa: 3.453113
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5942374
• LogD (pH = 7.4): -1.9464003
• Log P: 1.4424653
• Molar Refractivity: 53.8271 cm^3
• Polarizability: 21.436459 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.076

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%