(5-methyl-1,3-benzoxazol-2-yl)methanamine

• ChemBase ID: 804925
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: NCc1oc2c(n1)cc(cc2)C
• Canonical SMILES: NCc1nc2c(o1)ccc(c2)C
• InChI: InChI=1S/C9H10N2O/c1-6-2-3-8-7(4-6)11-9(5-10)12-8/h2-4H,5,10H2,1H3
• InChIKey: CAMYACYQXPBFRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-1,3-benzoxazol-2-yl)methanamine
• IUPAC Traditional name: (5-methyl-1,3-benzoxazol-2-yl)methanamine
• Synonyms: (5-METHYL-1,3-BENZOXAZOL-2-YL)METHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7403621
• LogD (pH = 7.4): 0.78315896
• Log P: 1.0322217
• Molar Refractivity: 45.5647 cm^3
• Polarizability: 18.969704 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%