2-(5-tert-butyl-1,3-oxazol-2-yl)ethan-1-amine

• ChemBase ID: 814495
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: C(Cc1oc(cn1)C(C)(C)C)N
• Canonical SMILES: NCCc1ncc(o1)C(C)(C)C
• InChI: InChI=1S/C9H16N2O/c1-9(2,3)7-6-11-8(12-7)4-5-10/h6H,4-5,10H2,1-3H3
• InChIKey: UUHUAUUJDWURLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-tert-butyl-1,3-oxazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-tert-butyl-1,3-oxazol-2-yl)ethanamine
• Synonyms: 2-(5-tert-butyloxazol-2-yl)ethanamine

Database IDs

• CAS Number: 1196156-00-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.152623
• LogD (pH = 7.4): -1.085195
• Log P: 0.8161422
• Molar Refractivity: 47.8106 cm^3
• Polarizability: 18.725027 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%