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1072-67-9 molecular structure
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5-methyl-1,2-oxazol-3-amine

ChemBase ID: 85615
Molecular Formular: C4H6N2O
Molecular Mass: 98.10324
Monoisotopic Mass: 98.04801282
SMILES and InChIs

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

Cite this record

CBID:85615 http://www.chembase.cn/molecule-85615.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1072-67-9
EC Number
214-013-6
MDL Number
MFCD00003155
Beilstein Number
108110
PubChem SID
162072731
24853889
PubChem CID
66172

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.824781  H Acceptors
H Donor LogD (pH = 5.5) 0.30250248 
LogD (pH = 7.4) 0.3028793  Log P 0.3028841 
Molar Refractivity 27.6636 cm3 Polarizability 9.255744 Å3
Polar Surface Area 52.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
59-61 °C(lit.) expand Show data source
61-63°C expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98% expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C4H6N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 232270 external link
Packaging
50 g in poly bottle
Toronto Research Chemicals - A616920 external link
Sulfamethoxazole (SMX) (S699086) impurity. A degradation product in water by a bioluminescence method during application of the electro-Fenton treatment.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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