dimethyl-1,2-oxazol-5-amine

• ChemBase ID: 85666
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: n1c(c(c(o1)N)C)C
• Canonical SMILES: Cc1noc(c1C)N
• InChI: InChI=1S/C5H8N2O/c1-3-4(2)7-8-5(3)6/h6H2,1-2H3
• InChIKey: PYNDWPFZDQONDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,2-oxazol-5-amine
• IUPAC Traditional name: dimethyl-1,2-oxazol-5-amine
• Synonyms: 5-Amino-3,4-dimethylisoxazole; 3,4-dimethyl-1,2-oxazol-5-amine; 3,4-Dimethyl-5-isoxazolamine; 3,4-Dimethyl-5-isoxazolylamine; NSC 143787; 5-Amino-3,4-dimethylisoxazole; 3,4-dimethylisoxazol-5-amine; 5-amino-3,4-dimethyl-isoxazole; 5-氨基-3,4-二甲基异噁唑

Database IDs

• CAS Number: 19947-75-2
• EC Number: 243-437-4
• MDL Number: MFCD00046081
• Beilstein Number: 108546
• PubChem SID: 162072782; 24856941
• PubChem CID: 88317

CALCULATED PROPERTIES

• Acid pKa: 17.296474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.241703
• LogD (pH = 7.4): 0.24293214
• Log P: 0.24294783
• Molar Refractivity: 31.0864 cm^3
• Polarizability: 11.008785 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White to Off-White Cyrstalline Solid
• Melting Point: 118-120°C; 118-122 °C(lit.); 118-122°C
• Hydrophobicity(logP): 0.112

Safety Information

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

Product Information

• Purity: 95%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C5H8N2O

DETAILS

Sigma Aldrich - 280240

Packaging
5 g in glass bottle

REFERENCES

• Tellew, J., et al.: Bioorg. Med. Chem. Lett., 13, 1093 (2003)