3-tert-butyl-4-ethyl-1,2-oxazol-5-amine

• ChemBase ID: 271435
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: c1(c(noc1N)C(C)(C)C)CC
• Canonical SMILES: CCc1c(N)onc1C(C)(C)C
• InChI: InChI=1S/C9H16N2O/c1-5-6-7(9(2,3)4)11-12-8(6)10/h5,10H2,1-4H3
• InChIKey: CTZRHLUYFXYBLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-4-ethyl-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-tert-butyl-4-ethyl-1,2-oxazol-5-amine
• Synonyms: 3-tert-butyl-4-ethyl-1,2-oxazol-5-amine

Database IDs

• MDL Number: MFCD12116227
• PubChem SID: 164327345
• PubChem CID: 14457875

CALCULATED PROPERTIES

• Acid pKa: 17.086891
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4865668
• LogD (pH = 7.4): 2.4870467
• Log P: 2.487053
• Molar Refractivity: 49.3898 cm^3
• Polarizability: 18.338657 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 2.063

Product Information

• Purity: 95%