2-[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]acetic acid

• ChemBase ID: 115270
• Molecular Formular: C12H9NO5
• Molecular Mass: 247.20356
• Monoisotopic Mass: 247.04807239
• SMILES: c1(cc(no1)CC(=O)O)c1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)Cc1noc(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H9NO5/c14-12(15)5-8-4-10(18-13-8)7-1-2-9-11(3-7)17-6-16-9/h1-4H,5-6H2,(H,14,15)
• InChIKey: YWQOEAPNUCHBOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]acetic acid
• IUPAC Traditional name: [5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]acetic acid
• Synonyms: [5-(1,3-benzodioxol-5-yl)isoxazol-3-yl]acetic acid

Database IDs

• MDL Number: MFCD11986435
• PubChem SID: 162101254
• PubChem CID: 33676762

CALCULATED PROPERTIES

• Acid pKa: 3.7572863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19168119
• LogD (pH = 7.4): -1.7296611
• Log P: 1.5518498
• Molar Refractivity: 59.2162 cm^3
• Polarizability: 23.976324 Å^3
• Polar Surface Area: 81.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.805

Product Information

• Purity: 95+%