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

• ChemBase ID: 122035
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: c1(c2c(c(cc(c2)N)C)O)nc2c(o1)cc(cc2)C
• Canonical SMILES: Nc1cc(C)c(c(c1)c1oc2c(n1)ccc(c2)C)O
• InChI: InChI=1S/C15H14N2O2/c1-8-3-4-12-13(5-8)19-15(17-12)11-7-10(16)6-9(2)14(11)18/h3-7,18H,16H2,1-2H3
• InChIKey: GXVKFQPECNZSJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216388
• PubChem CID: 5741591

CALCULATED PROPERTIES

• Acid pKa: 9.23519
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1663046
• LogD (pH = 7.4): 3.231413
• Log P: 3.2389872
• Molar Refractivity: 84.5884 cm^3
• Polarizability: 29.399675 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true