5-(3,4,5-trimethoxyphenyl)-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 114137
• Molecular Formular: C13H13NO6
• Molecular Mass: 279.24542
• Monoisotopic Mass: 279.07428714
• SMILES: c1(noc(c1)c1cc(c(c(c1)OC)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1onc(c1)C(=O)O
• InChI: InChI=1S/C13H13NO6/c1-17-10-4-7(5-11(18-2)12(10)19-3)9-6-8(13(15)16)14-20-9/h4-6H,1-3H3,(H,15,16)
• InChIKey: UYIOCOCCSKXONZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4,5-trimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-(3,4,5-trimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-(3,4,5-trimethoxyphenyl)isoxazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD07377281
• PubChem SID: 162099125
• PubChem CID: 33676007

CALCULATED PROPERTIES

• Acid pKa: 3.9057224
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.124743365
• LogD (pH = 7.4): -1.7351885
• Log P: 1.4754372
• Molar Refractivity: 68.7875 cm^3
• Polarizability: 27.233934 Å^3
• Polar Surface Area: 91.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.45348

Product Information

• Purity: 95+%