3-(2,2-dimethylpropyl)-1,2-oxazol-5-amine

• ChemBase ID: 234643
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: c1c(onc1CC(C)(C)C)N
• Canonical SMILES: CC(Cc1noc(c1)N)(C)C
• InChI: InChI=1S/C8H14N2O/c1-8(2,3)5-6-4-7(9)11-10-6/h4H,5,9H2,1-3H3
• InChIKey: YHCHATDVXPJZKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethylpropyl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(2,2-dimethylpropyl)-1,2-oxazol-5-amine
• Synonyms: 3-neopentylisoxazol-5-amine

Database IDs

• MDL Number: MFCD06335752
• PubChem SID: 164290553
• PubChem CID: 2117533

CALCULATED PROPERTIES

• Acid pKa: 16.009953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.461021
• LogD (pH = 7.4): 1.4616886
• Log P: 1.4616972
• Molar Refractivity: 44.2968 cm^3
• Polarizability: 16.578825 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.894

Product Information

• Purity: 95%