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

• ChemBase ID: 57564
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: c1cc(cc2c1nc(o2)N)C
• Canonical SMILES: Cc1ccc2c(c1)oc(n2)N
• InChI: InChI=1S/C8H8N2O/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3,(H2,9,10)
• InChIKey: HIZUIPJBTXPNHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,3-benzoxazol-2-amine
• IUPAC Traditional name: 6-methyl-1,3-benzoxazol-2-amine
• Synonyms: 6-Methyl-1,3-benzoxazol-2-amine

Database IDs

• CAS Number: 188063-14-1
• MDL Number: MFCD11844836
• PubChem SID: 162062327
• PubChem CID: 45079000

CALCULATED PROPERTIES

• Acid pKa: 13.910118
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6881403
• LogD (pH = 7.4): 1.6886048
• Log P: 1.6886108
• Molar Refractivity: 41.938 cm^3
• Polarizability: 16.722496 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false