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

• ChemBase ID: 291927
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: Cc1cc2c(onc2N)cc1
• Canonical SMILES: Cc1ccc2c(c1)c(N)no2
• InChI: InChI=1S/C8H8N2O/c1-5-2-3-7-6(4-5)8(9)10-11-7/h2-4H,1H3,(H2,9,10)
• InChIKey: GNWQLQVKOQHMPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2-benzoxazol-3-amine
• IUPAC Traditional name: 5-methyl-1,2-benzoxazol-3-amine
• Synonyms: 5-Methylbenzo[d]isoxazol-3-amine

Database IDs

• CAS Number: 89976-56-7
• PubChem SID: 180677458
• PubChem CID: 18679292

CALCULATED PROPERTIES

• Acid pKa: 17.22795
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6356063
• LogD (pH = 7.4): 1.6356219
• Log P: 1.635622
• Molar Refractivity: 43.8828 cm^3
• Polarizability: 16.728174 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%