2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethan-1-amine

• ChemBase ID: 254446
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: n1c(occ1CCN)c1ccc(cc1)OC
• Canonical SMILES: NCCc1coc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C12H14N2O2/c1-15-11-4-2-9(3-5-11)12-14-10(6-7-13)8-16-12/h2-5,8H,6-7,13H2,1H3
• InChIKey: WDZAPDWVDUZWOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethan-1-amine
• IUPAC Traditional name: 2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethanamine
• Synonyms: 2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethanamine

Database IDs

• MDL Number: MFCD09802184
• PubChem SID: 164310356
• PubChem CID: 18071419

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7571806
• LogD (pH = 7.4): -0.7856103
• Log P: 1.2264893
• Molar Refractivity: 70.9828 cm^3
• Polarizability: 24.228811 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.999

Product Information

• Purity: 95%