4-amino-2-(5-ethyl-1,3-benzoxazol-2-yl)phenol

• ChemBase ID: 120516
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: c1(nc2c(o1)ccc(c2)CC)c1c(ccc(c1)N)O
• Canonical SMILES: CCc1ccc2c(c1)nc(o2)c1cc(N)ccc1O
• InChI: InChI=1S/C15H14N2O2/c1-2-9-3-6-14-12(7-9)17-15(19-14)11-8-10(16)4-5-13(11)18/h3-8,18H,2,16H2,1H3
• InChIKey: LXXCOQFLSNNADZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(5-ethyl-1,3-benzoxazol-2-yl)phenol
• IUPAC Traditional name: 4-amino-2-(5-ethyl-1,3-benzoxazol-2-yl)phenol
• Synonyms: 4-amino-2-(5-ethylbenzo[d]oxazol-2-yl)phenol

Database IDs

• PubChem SID: 162214869
• PubChem CID: 5408882

CALCULATED PROPERTIES

• Acid pKa: 8.861635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1310577
• LogD (pH = 7.4): 3.1546
• Log P: 3.1701345
• Molar Refractivity: 84.1482 cm^3
• Polarizability: 29.478004 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true