(7-fluoro-1,3-benzoxazol-2-yl)methanamine

• ChemBase ID: 803354
• Molecular Formular: C8H7FN2O
• Molecular Mass: 166.1523832
• Monoisotopic Mass: 166.05424107
• SMILES: C(N)c1oc2c(n1)cccc2F
• Canonical SMILES: NCc1nc2c(o1)c(F)ccc2
• InChI: InChI=1S/C8H7FN2O/c9-5-2-1-3-6-8(5)12-7(4-10)11-6/h1-3H,4,10H2
• InChIKey: MWJOQVPFXWPKPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-fluoro-1,3-benzoxazol-2-yl)methanamine
• IUPAC Traditional name: (7-fluoro-1,3-benzoxazol-2-yl)methanamine
• Synonyms: (7-FLUORO-1,3-BENZOXAZOL-2-YL)METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1210003
• LogD (pH = 7.4): 0.40775374
• Log P: 0.66150224
• Molar Refractivity: 40.7399 cm^3
• Polarizability: 16.85532 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%