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

• ChemBase ID: 43044
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c1c(noc1N)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)c1noc(c1)N
• InChI: InChI=1S/C11H12N2O3/c1-14-8-3-7(4-9(5-8)15-2)10-6-11(12)16-13-10/h3-6H,12H2,1-2H3
• InChIKey: BDIHALGDOAGACB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08443955
• PubChem SID: 162047807
• PubChem CID: 18526075

CALCULATED PROPERTIES

• Acid pKa: 15.759957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3158151
• LogD (pH = 7.4): 1.3158885
• Log P: 1.3158895
• Molar Refractivity: 59.1443 cm^3
• Polarizability: 23.433537 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C; 117 - 119 °C; 117-119°C
• Hydrophobicity(logP): 1.94

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%