4-(1,3-benzoxazol-2-yl)-2,6-dimethylphenol

• ChemBase ID: 5831
• Molecular Formular: C15H13NO2
• Molecular Mass: 239.26922
• Monoisotopic Mass: 239.09462866
• SMILES: Cc1cc(cc(c1O)C)c1oc2ccccc2n1
• Canonical SMILES: Oc1c(C)cc(cc1C)c1nc2c(o1)cccc2
• InChI: InChI=1S/C15H13NO2/c1-9-7-11(8-10(2)14(9)17)15-16-12-5-3-4-6-13(12)18-15/h3-8,17H,1-2H3
• InChIKey: NORYHCMDDBZXDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzoxazol-2-yl)-2,6-dimethylphenol
• IUPAC Traditional name: 4-(1,3-benzoxazol-2-yl)-2,6-dimethylphenol
• Synonyms: 4-(1,3-BENZOXAZOL-2-YL)-2,6-DIMETHYLPHENOL

Database IDs

• PubChem SID: 160969258; 99444676
• PubChem CID: 20284644

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.777703
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0678883
• LogD (pH = 7.4): 4.0661077
• Log P: 4.067913
• Molar Refractivity: 79.888 cm^3
• Polarizability: 28.276209 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.07
• LOG S: -3.49
• Solubility (Water): 7.71e-02 g/l

DETAILS

DrugBank - DB08205

Drug information: experimental