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

• ChemBase ID: 120649
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: c1(nc2c(o1)cc(cc2)C)c1c(ccc(c1)N)O
• Canonical SMILES: Cc1ccc2c(c1)oc(n2)c1cc(N)ccc1O
• InChI: InChI=1S/C14H12N2O2/c1-8-2-4-11-13(6-8)18-14(16-11)10-7-9(15)3-5-12(10)17/h2-7,17H,15H2,1H3
• InChIKey: HZQSKEJQWAPHOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(6-methyl-1,3-benzoxazol-2-yl)phenol
• IUPAC Traditional name: 4-amino-2-(6-methyl-1,3-benzoxazol-2-yl)phenol
• Synonyms: 4-amino-2-(6-methylbenzo[d]oxazol-2-yl)phenol

Database IDs

• PubChem SID: 162215002
• PubChem CID: 5422391

CALCULATED PROPERTIES

• Acid pKa: 8.861968
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6831155
• LogD (pH = 7.4): 2.7099628
• Log P: 2.7255657
• Molar Refractivity: 79.5472 cm^3
• Polarizability: 27.632645 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true