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

• ChemBase ID: 267123
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: n1c(occ1CCN)c1ccc(cc1)C
• Canonical SMILES: NCCc1coc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C12H14N2O/c1-9-2-4-10(5-3-9)12-14-11(6-7-13)8-15-12/h2-5,8H,6-7,13H2,1H3
• InChIKey: CPQIPXOEJSZOSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802242
• PubChem SID: 164323033
• PubChem CID: 25324136

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0860697
• LogD (pH = 7.4): -0.11436669
• Log P: 1.8975819
• Molar Refractivity: 69.5608 cm^3
• Polarizability: 23.490734 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.479

Product Information

• Purity: 95%