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

• ChemBase ID: 43041
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c1c(noc1N)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1noc(c1)N
• InChI: InChI=1S/C11H12N2O3/c1-14-9-4-3-7(5-10(9)15-2)8-6-11(12)16-13-8/h3-6H,12H2,1-2H3
• InChIKey: QTIGIPATKBAYQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-amine
• Synonyms: 3-(3,4-Dimethoxyphenyl)-1,2-oxazol-5-amine; 1-(5-Amino-1,2-oxazol-2-yl)-3,4-dimethoxybenzene; 5-Amino-3-(3,4-dimethoxyphenyl)isoxazole; 3-(3,4-Dimethoxyphenyl)-5-isoxazolamine

Database IDs

• CAS Number: 501325-88-8
• MDL Number: MFCD07382987
• PubChem SID: 162047804
• PubChem CID: 4327432

CALCULATED PROPERTIES

• Acid pKa: 15.771506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3157858
• LogD (pH = 7.4): 1.3158882
• Log P: 1.3158895
• Molar Refractivity: 59.1443 cm^3
• Polarizability: 23.43156 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161 °C; 159-161°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%