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

• ChemBase ID: 34663
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: c1c(noc1N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(c1)N
• InChI: InChI=1S/C10H10N2O2/c1-13-8-4-2-7(3-5-8)9-6-10(11)14-12-9/h2-6H,11H2,1H3
• InChIKey: PHOQFLXRNUDPHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(4-methoxyphenyl)-1,2-oxazol-5-amine
• Synonyms: 3-(4-Methoxyphenyl)isoxazol-5-amine; 5-Amino-3-(4-methoxyphenyl)isoxazole; 5-氨基-3-(4-甲氧苯基)异噻唑

Database IDs

• CAS Number: 86685-98-5
• MDL Number: MFCD03407397
• PubChem SID: 24883363; 160997970
• PubChem CID: 4361134

CALCULATED PROPERTIES

• Log P: 1.4735607
• Molar Refractivity: 52.6811 cm^3
• Polarizability: 20.90858 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.777768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4734409
• LogD (pH = 7.4): 1.4735591

PROPERTIES

Physical Property

• Melting Point: 135-139 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H10N2O2

DETAILS

Sigma Aldrich - 644951

Packaging
1, 5 g in glass bottle