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

• ChemBase ID: 266966
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c1(cc(on1)N)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1noc(c1)N
• InChI: InChI=1S/C11H12N2O3/c1-14-7-3-4-8(10(5-7)15-2)9-6-11(12)16-13-9/h3-6H,12H2,1-2H3
• InChIKey: PKZYEWCOLFKKOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07382999
• PubChem SID: 164322876
• PubChem CID: 3828843

CALCULATED PROPERTIES

• Acid pKa: 15.725447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3158373
• LogD (pH = 7.4): 1.3158888
• Log P: 1.3158895
• Molar Refractivity: 59.1443 cm^3
• Polarizability: 23.434177 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.38

Product Information

• Purity: 95%