4-amino-2-(5-methyl-1,3-benzoxazol-2-yl)phenol

• ChemBase ID: 13613
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: c12c(oc(n1)c1c(ccc(c1)N)O)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)c1cc(N)ccc1O
• InChI: InChI=1S/C14H12N2O2/c1-8-2-5-13-11(6-8)16-14(18-13)10-7-9(15)3-4-12(10)17/h2-7,17H,15H2,1H3
• InChIKey: UMTJINNIPXJAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(5-methyl-1,3-benzoxazol-2-yl)phenol
• IUPAC Traditional name: 4-amino-2-(5-methyl-1,3-benzoxazol-2-yl)phenol
• Synonyms: 4-amino-2-(5-methylbenzo[d]oxazol-2-yl)phenol; 4-Amino-2-(5-methyl-benzooxazol-2-yl)-phenol

Database IDs

• CAS Number: 313527-66-1
• MDL Number: MFCD00579066
• PubChem SID: 160976920
• PubChem CID: 5769189

CALCULATED PROPERTIES

• Acid pKa: 8.861881
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6831021
• LogD (pH = 7.4): 2.7099597
• Log P: 2.7255657
• Molar Refractivity: 79.5472 cm^3
• Polarizability: 27.63269 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false