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

• ChemBase ID: 292387
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: Cc1cccc2c1c(N)no2
• Canonical SMILES: Cc1cccc2c1c(N)no2
• InChI: InChI=1S/C8H8N2O/c1-5-3-2-4-6-7(5)8(9)10-11-6/h2-4H,1H3,(H2,9,10)
• InChIKey: WWUKMYXXRIWNBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,2-benzoxazol-3-amine
• IUPAC Traditional name: 4-methyl-1,2-benzoxazol-3-amine
• Synonyms: 4-Methylbenzo[d]isoxazol-3-amine

Database IDs

• CAS Number: 1126636-46-1
• PubChem SID: 180677918
• PubChem CID: 21061737

CALCULATED PROPERTIES

• Acid pKa: 16.788054
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6355937
• LogD (pH = 7.4): 1.6356217
• Log P: 1.635622
• Molar Refractivity: 43.8828 cm^3
• Polarizability: 16.727617 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%