3-[2-(4-methoxyphenyl)ethyl]-1,2-oxazol-5-amine

• ChemBase ID: 267113
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: c1c(onc1CCc1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)CCc1noc(c1)N
• InChI: InChI=1S/C12H14N2O2/c1-15-11-6-3-9(4-7-11)2-5-10-8-12(13)16-14-10/h3-4,6-8H,2,5,13H2,1H3
• InChIKey: QSHMBQYBPNPMIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-methoxyphenyl)ethyl]-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-[2-(4-methoxyphenyl)ethyl]-1,2-oxazol-5-amine
• Synonyms: 3-[2-(4-methoxyphenyl)ethyl]-1,2-oxazol-5-amine

Database IDs

• MDL Number: MFCD10692487
• PubChem SID: 164323023
• PubChem CID: 43115684

CALCULATED PROPERTIES

• Acid pKa: 16.013866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8500075
• LogD (pH = 7.4): 1.8507541
• Log P: 1.8507637
• Molar Refractivity: 61.8313 cm^3
• Polarizability: 23.088352 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.904

Product Information

• Purity: 95%