3-(4-butoxyphenyl)-1,2-oxazol-5-amine

• ChemBase ID: 270349
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: c1c(noc1N)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)c1noc(c1)N
• InChI: InChI=1S/C13H16N2O2/c1-2-3-8-16-11-6-4-10(5-7-11)12-9-13(14)17-15-12/h4-7,9H,2-3,8,14H2,1H3
• InChIKey: FXUHTGXQSPUYJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-butoxyphenyl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(4-butoxyphenyl)-1,2-oxazol-5-amine
• Synonyms: 3-(4-butoxyphenyl)-1,2-oxazol-5-amine

Database IDs

• MDL Number: MFCD11156298
• PubChem SID: 164326259
• PubChem CID: 28603410

CALCULATED PROPERTIES

• Acid pKa: 15.777702
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7973402
• LogD (pH = 7.4): 2.7974582
• Log P: 2.7974596
• Molar Refractivity: 66.5547 cm^3
• Polarizability: 26.439112 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 3.47

Product Information

• Purity: 95%