5-methyl-1,2-oxazol-3-amine

• ChemBase ID: 85615
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: n1c(cc(o1)C)N
• Canonical SMILES: Nc1noc(c1)C
• InChI: InChI=1S/C4H6N2O/c1-3-2-4(5)6-7-3/h2H,1H3,(H2,5,6)
• InChIKey: FKPXGNGUVSHWQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2-oxazol-3-amine
• IUPAC Traditional name: 5-methyl-1,2-oxazol-3-amine
• Synonyms: 5-Methyl-3-isoxazolamine; 5-Methyl-3-aminoisoxazole; 5-Methyl-3-isoxazolylamine; NSC 159134; 3-Amino-5-methylisoxazole; 3-Amino-5-methylisoxazole; 5-Methylisoxazol-3-amine; 5-Methyl-1,2-oxazol-3-amine; 3-Amino-5-methylisoxazole 97%; 5-methylisoxazol-3-amine; 3-Amino-5-methylisoxazole; 3-氨基-5-甲基异噁唑

Database IDs

• CAS Number: 1072-67-9
• EC Number: 214-013-6
• MDL Number: MFCD00003155
• Beilstein Number: 108110
• PubChem SID: 24853889; 162072731
• PubChem CID: 66172

CALCULATED PROPERTIES

• Acid pKa: 17.824781
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.30250248
• LogD (pH = 7.4): 0.3028793
• Log P: 0.3028841
• Molar Refractivity: 27.6636 cm^3
• Polarizability: 9.255744 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-61 °C(lit.); 61-63°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%; 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C4H6N2O

DETAILS

Sigma Aldrich - 232270

Packaging
50 g in poly bottle

Toronto Research Chemicals - A616920

Sulfamethoxazole (SMX) (S699086) impurity. A degradation product in water by a bioluminescence method during application of the electro-Fenton treatment.

REFERENCES

• Herber, T., et al.: Toxicol. Lett., 131, 5 (2002)
• Rutishauser, B., et al.: Environ. Toxicol. Chem., 2004, 23, 857 (2002)
• Blackwell, P., et al.: J. Agric. Food Chem., 2005, 53, 2192 (2002)