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

• ChemBase ID: 306920
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: n1c(oc2c1cc(cc2)C)N
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)N
• InChI: InChI=1S/C8H8N2O/c1-5-2-3-7-6(4-5)10-8(9)11-7/h2-4H,1H3,(H2,9,10)
• InChIKey: JIWCNPTXYLRLIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3-benzoxazol-2-amine
• IUPAC Traditional name: benzoxazole, 2-amino-5-methyl-
• Synonyms: 5-methyl-1,3-benzoxazol-2-amine

Database IDs

• CAS Number: 64037-15-6
• MDL Number: MFCD01664145

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6878135
• LogD (pH = 7.4): 1.6886007
• Log P: 1.6886108
• Molar Refractivity: 41.938 cm^3
• Polarizability: 16.72254 Å^3
• Polar Surface Area: 52.05 Å^2
• Acid pKa: 13.90923
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%