[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methanamine hydrochloride

• ChemBase ID: 799297
• Molecular Formular: C10H10ClFN2O
• Molecular Mass: 228.6506032
• Monoisotopic Mass: 228.04656885
• SMILES: Cl.C(N)c1onc(c1)c1c(cccc1)F
• Canonical SMILES: NCc1onc(c1)c1ccccc1F.Cl
• InChI: InChI=1S/C10H9FN2O.ClH/c11-9-4-2-1-3-8(9)10-5-7(6-12)14-13-10;/h1-5H,6,12H2;1H
• InChIKey: ADTPJPMSCDKHGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-fluorophenyl)-1,2-oxazol-5-yl]methanamine hydrochloride
• IUPAC Traditional name: [3-(2-fluorophenyl)-1,2-oxazol-5-yl]methanamine hydrochloride
• Synonyms: (3-(2-fluorophenyl)isoxazol-5-yl)methanamine hydrochloride

Database IDs

• CAS Number: 1187928-55-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.59641445
• LogD (pH = 7.4): 1.0740185
• Log P: 1.5593385
• Molar Refractivity: 50.8315 cm^3
• Polarizability: 20.282696 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%