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

• ChemBase ID: 267114
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: c1c(onc1CCC(C)C)N
• Canonical SMILES: CC(CCc1noc(c1)N)C
• InChI: InChI=1S/C8H14N2O/c1-6(2)3-4-7-5-8(9)11-10-7/h5-6H,3-4,9H2,1-2H3
• InChIKey: BBYOQBBPCDZPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10690423
• PubChem SID: 164323024
• PubChem CID: 33787864

CALCULATED PROPERTIES

• Acid pKa: 16.017986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6054611
• LogD (pH = 7.4): 1.6062092
• Log P: 1.6062187
• Molar Refractivity: 44.4227 cm^3
• Polarizability: 16.578905 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.024

Product Information

• Purity: 95%