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

• ChemBase ID: 14729
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: c1(c2c(ccc(c2)N)O)nc2c(o1)cc(c(c2)C)C
• Canonical SMILES: Nc1ccc(c(c1)c1oc2c(n1)cc(c(c2)C)C)O
• InChI: InChI=1S/C15H14N2O2/c1-8-5-12-14(6-9(8)2)19-15(17-12)11-7-10(16)3-4-13(11)18/h3-7,18H,16H2,1-2H3
• InChIKey: JONUVAAJQWPMGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenol
• IUPAC Traditional name: 4-amino-2-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenol
• Synonyms: 4-amino-2-(5,6-dimethylbenzo[d]oxazol-2-yl)phenol; 4-Amino-2-(5,6-dimethyl-benzooxazol-2-yl)-phenol

Database IDs

• CAS Number: 292058-24-3
• MDL Number: MFCD00433400
• PubChem SID: 160978036
• PubChem CID: 5336682

CALCULATED PROPERTIES

• Acid pKa: 8.863907
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1945672
• LogD (pH = 7.4): 3.2234032
• Log P: 3.2389872
• Molar Refractivity: 84.5884 cm^3
• Polarizability: 29.39654 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