5-amino-2-(6-methyl-1,3-benzoxazol-2-yl)phenol

• ChemBase ID: 120575
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: c1(nc2c(o1)cc(cc2)C)c1c(cc(cc1)N)O
• Canonical SMILES: Nc1ccc(c(c1)O)c1nc2c(o1)cc(cc2)C
• InChI: InChI=1S/C14H12N2O2/c1-8-2-5-11-13(6-8)18-14(16-11)10-4-3-9(15)7-12(10)17/h2-7,17H,15H2,1H3
• InChIKey: WCLVOVYJAPLNEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(6-methyl-1,3-benzoxazol-2-yl)phenol
• IUPAC Traditional name: 5-amino-2-(6-methyl-1,3-benzoxazol-2-yl)phenol
• Synonyms: 5-amino-2-(6-methylbenzo[d]oxazol-2-yl)phenol

Database IDs

• PubChem SID: 162214928
• PubChem CID: 5403239

CALCULATED PROPERTIES

• Acid pKa: 8.193854
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7241945
• LogD (pH = 7.4): 2.6613195
• Log P: 2.7255657
• Molar Refractivity: 79.5472 cm^3
• Polarizability: 27.628674 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true