dimethyl-1,2-oxazol-3-amine

• ChemBase ID: 64055
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: o1c(c(c(n1)N)C)C
• Canonical SMILES: Nc1noc(c1C)C
• InChI: InChI=1S/C5H8N2O/c1-3-4(2)8-7-5(3)6/h1-2H3,(H2,6,7)
• InChIKey: VPANVNSDJSUFEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,2-oxazol-3-amine
• IUPAC Traditional name: dimethyl-1,2-oxazol-3-amine
• Synonyms: 3-Amino-4,5-dimethylisoxazole; 3-amino-4,5-dimethylisoxazole; 4,5-Dimethylisoxazol-3-amine

Database IDs

• CAS Number: 13999-39-8
• MDL Number: MFCD03411577
• PubChem SID: 162029794
• PubChem CID: 84148

CALCULATED PROPERTIES

• Acid pKa: 17.53628
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8158762
• LogD (pH = 7.4): 0.8163001
• Log P: 0.8163055
• Molar Refractivity: 32.7048 cm^3
• Polarizability: 11.005603 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%