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

• ChemBase ID: 252567
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(c(noc1C)/C=C/c1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)/C=C/c1noc(c1N)C
• InChI: InChI=1S/C13H14N2O2/c1-9-13(14)12(15-17-9)8-5-10-3-6-11(16-2)7-4-10/h3-8H,14H2,1-2H3/b8-5+
• InChIKey: SPZBRFKVWZLTKE-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-2-(4-methoxyphenyl)ethenyl]-5-methyl-1,2-oxazol-4-amine
• IUPAC Traditional name: 3-[(E)-2-(4-methoxyphenyl)ethenyl]-5-methyl-1,2-oxazol-4-amine
• Synonyms: 3-[2-(4-methoxyphenyl)vinyl]-5-methylisoxazol-4-amine

Database IDs

• MDL Number: MFCD08444401
• PubChem SID: 164308477
• PubChem CID: 16227297

CALCULATED PROPERTIES

• Acid pKa: 19.650265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1242528
• LogD (pH = 7.4): 2.1242573
• Log P: 2.1242576
• Molar Refractivity: 68.821 cm^3
• Polarizability: 24.9064 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.199

Product Information

• Purity: 95%