2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]acetic acid

• ChemBase ID: 115273
• Molecular Formular: C13H11NO5
• Molecular Mass: 261.23014
• Monoisotopic Mass: 261.06372246
• SMILES: c1(cc(no1)CC(=O)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)Cc1noc(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H11NO5/c15-13(16)7-9-6-11(19-14-9)8-1-2-10-12(5-8)18-4-3-17-10/h1-2,5-6H,3-4,7H2,(H,15,16)
• InChIKey: ZGKJOWYULPENSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]acetic acid
• IUPAC Traditional name: [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]acetic acid
• Synonyms: [5-(2,3-dihydro-1,4-benzodioxin-6-yl)isoxazol-3-yl]acetic acid

Database IDs

• MDL Number: MFCD10036157
• PubChem SID: 162100004
• PubChem CID: 28808509

CALCULATED PROPERTIES

• Acid pKa: 3.7785861
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.28120202
• LogD (pH = 7.4): -1.830369
• Log P: 1.4417489
• Molar Refractivity: 64.4067 cm^3
• Polarizability: 25.808413 Å^3
• Polar Surface Area: 81.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.695

Product Information

• Purity: 95+%