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

• ChemBase ID: 28561
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: c1c(noc1N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)N
• InChI: InChI=1S/C10H10N2O2/c1-13-8-4-2-3-7(5-8)9-6-10(11)14-12-9/h2-6H,11H2,1H3
• InChIKey: GFZSBBXGHNWHSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(3-methoxyphenyl)-1,2-oxazol-5-amine
• Synonyms: 3-(3-Methoxyphenyl)isoxazol-5-amine; 3-(5-Amino-1,2-oxazol-3-yl)anisole; 5-Amino-3-(3-methoxyphenyl)isoxazole; 3-(3-Methoxyphenyl)-5-isoxazolamine

Database IDs

• CAS Number: 119162-46-8
• MDL Number: MFCD07383035
• PubChem SID: 160991868
• PubChem CID: 4669099

CALCULATED PROPERTIES

• Acid pKa: 15.766379
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4734741
• LogD (pH = 7.4): 1.4735596
• Log P: 1.4735607
• Molar Refractivity: 52.6811 cm^3
• Polarizability: 20.912025 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93 °C; 91-93°C

Safety Information

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

Product Information

• Purity: >95%