3-tert-butyl-1,2-oxazol-5-amine

• ChemBase ID: 64585
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: c1c(noc1N)C(C)(C)C
• Canonical SMILES: CC(c1noc(c1)N)(C)C
• InChI: InChI=1S/C7H12N2O/c1-7(2,3)5-4-6(8)10-9-5/h4H,8H2,1-3H3
• InChIKey: APHNQOGPYLTSFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-tert-butyl-1,2-oxazol-5-amine
• Synonyms: 3-tert-Butyl-isoxazol-5-ylamine; 3-tert-Butylisoxazole-5-amine; 3-(tert-Butyl)isoxazol-5-amine; 5-Amino-3-(tert-butyl)isoxazole; 3-(tert-butyl)isoxazol-5-amine; 3-tert-butylisoxazol-5-ylamine

Database IDs

• CAS Number: 59669-59-9
• MDL Number: MFCD05266697
• PubChem SID: 162030324
• PubChem CID: 2095694

CALCULATED PROPERTIES

• Acid pKa: 15.975175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5286058
• LogD (pH = 7.4): 1.5290571
• Log P: 1.5290629
• Molar Refractivity: 39.7476 cm^3
• Polarizability: 14.742849 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.535

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%; 98%