3-(2,3,4-trimethoxyphenyl)-1,2-oxazol-5-amine

• ChemBase ID: 266524
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: c1(cc(on1)N)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(c1)N
• InChI: InChI=1S/C12H14N2O4/c1-15-9-5-4-7(8-6-10(13)18-14-8)11(16-2)12(9)17-3/h4-6H,13H2,1-3H3
• InChIKey: DSNSKATUKGVWTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3,4-trimethoxyphenyl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(2,3,4-trimethoxyphenyl)-1,2-oxazol-5-amine
• Synonyms: 3-(2,3,4-trimethoxyphenyl)-1,2-oxazol-5-amine

Database IDs

• MDL Number: MFCD07383050
• PubChem SID: 164322434
• PubChem CID: 3760234

CALCULATED PROPERTIES

• Acid pKa: 15.718926
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1581731
• LogD (pH = 7.4): 1.1582175
• Log P: 1.1582181
• Molar Refractivity: 65.6075 cm^3
• Polarizability: 25.969557 Å^3
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 0.64

Product Information

• Purity: 95%