2-phenyl-1,3-benzoxazol-5-amine

• ChemBase ID: 120530
• Molecular Formular: C13H10N2O
• Molecular Mass: 210.2313
• Monoisotopic Mass: 210.07931295
• SMILES: n1c(oc2c1cc(N)cc2)c1ccccc1
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)c1ccccc1
• InChI: InChI=1S/C13H10N2O/c14-10-6-7-12-11(8-10)15-13(16-12)9-4-2-1-3-5-9/h1-8H,14H2
• InChIKey: SUOXXPHZWVBJSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-phenyl-1,3-benzoxazol-5-amine
• Synonyms: 2-phenylbenzo[d]oxazol-5-amine; 2-phenyl-1,3-benzoxazol-5-amine

Database IDs

• CAS Number: 41373-37-9
• MDL Number: MFCD00453044
• PubChem SID: 162214883
• PubChem CID: 721059

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5145128
• LogD (pH = 7.4): 2.5156946
• Log P: 2.5157096
• Molar Refractivity: 72.5251 cm^3
• Polarizability: 25.299095 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true