2-(4-methylphenyl)-1,3-benzoxazol-6-amine

• ChemBase ID: 312182
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: n1c(oc2c1ccc(c2)N)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc2c(o1)cc(cc2)N
• InChI: InChI=1S/C14H12N2O/c1-9-2-4-10(5-3-9)14-16-12-7-6-11(15)8-13(12)17-14/h2-8H,15H2,1H3
• InChIKey: KSCYZXMDYMQQMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-1,3-benzoxazol-6-amine
• IUPAC Traditional name: 2-(4-methylphenyl)-1,3-benzoxazol-6-amine
• Synonyms: 2-(4-methylphenyl)-1,3-benzoxazol-6-amine

Database IDs

• CAS Number: 69657-63-2
• MDL Number: MFCD00445925

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.028535
• LogD (pH = 7.4): 3.0291235
• Log P: 3.0291312
• Molar Refractivity: 77.5663 cm^3
• Polarizability: 27.063046 Å^3
• Polar Surface Area: 52.05 Å^2