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

• ChemBase ID: 799309
• Molecular Formular: C10H10Cl2N2O
• Molecular Mass: 245.1052
• Monoisotopic Mass: 244.01701831
• SMILES: Cl.NCc1onc(c1)c1cc(ccc1)Cl
• Canonical SMILES: NCc1onc(c1)c1cccc(c1)Cl.Cl
• InChI: InChI=1S/C10H9ClN2O.ClH/c11-8-3-1-2-7(4-8)10-5-9(6-12)14-13-10;/h1-5H,6,12H2;1H
• InChIKey: FBIANNIESMPANH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-chlorophenyl)-1,2-oxazol-5-yl]methanamine hydrochloride
• IUPAC Traditional name: [3-(3-chlorophenyl)-1,2-oxazol-5-yl]methanamine hydrochloride
• Synonyms: C-[3-(3-Chloro-phenyl)-isoxazol-5-yl]-methylamine hydrochloride

Database IDs

• CAS Number: 1159826-68-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14014493
• LogD (pH = 7.4): 1.531397
• Log P: 2.0206811
• Molar Refractivity: 55.4199 cm^3
• Polarizability: 22.48791 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%