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

• ChemBase ID: 122358
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: c1(nc2c(o1)cc(c(c2)C)C)c1c(cc(cc1)N)O
• Canonical SMILES: Nc1ccc(c(c1)O)c1oc2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C15H14N2O2/c1-8-5-12-14(6-9(8)2)19-15(17-12)11-4-3-10(16)7-13(11)18/h3-7,18H,16H2,1-2H3
• InChIKey: BSAWHNWSRZWUGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216711
• PubChem CID: 5336676

CALCULATED PROPERTIES

• Acid pKa: 8.195707
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2376463
• LogD (pH = 7.4): 3.1749952
• Log P: 3.2389872
• Molar Refractivity: 84.5884 cm^3
• Polarizability: 29.392567 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true