3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-amine

• ChemBase ID: 121156
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1(c(onc1C)/C=C/c1ccccc1)N
• Canonical SMILES: Nc1c(C)noc1/C=C/c1ccccc1
• InChI: InChI=1S/C12H12N2O/c1-9-12(13)11(15-14-9)8-7-10-5-3-2-4-6-10/h2-8H,13H2,1H3/b8-7+
• InChIKey: AYACQMBOAGPRAP-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-amine
• IUPAC Traditional name: 3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-amine
• Synonyms: (E)-3-methyl-5-styrylisoxazol-4-amine

Database IDs

• PubChem SID: 162215509
• PubChem CID: 11321586

CALCULATED PROPERTIES

• Acid pKa: 19.933865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.900063
• LogD (pH = 7.4): 1.9000775
• Log P: 1.9000776
• Molar Refractivity: 62.1242 cm^3
• Polarizability: 22.390999 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds