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

• ChemBase ID: 292044
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: Cc1noc2c1cc(N)cc2
• Canonical SMILES: Nc1ccc2c(c1)c(C)no2
• InChI: InChI=1S/C8H8N2O/c1-5-7-4-6(9)2-3-8(7)11-10-5/h2-4H,9H2,1H3
• InChIKey: WDDYNCREWBOZLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2-benzoxazol-5-amine
• IUPAC Traditional name: 3-methyl-1,2-benzoxazol-5-amine
• Synonyms: 5-Amino-3-methylbenzo[d]isoxazole

Database IDs

• CAS Number: 851768-35-9
• MDL Number: MFCD11111683
• PubChem SID: 180677575
• PubChem CID: 21345397

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.65700835
• LogD (pH = 7.4): 0.65908676
• Log P: 0.6591133
• Molar Refractivity: 43.1196 cm^3
• Polarizability: 16.730717 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%