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

• ChemBase ID: 308476
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: c1(cc(no1)CN)c1c(Cl)cccc1
• Canonical SMILES: NCc1noc(c1)c1ccccc1Cl
• InChI: InChI=1S/C10H9ClN2O/c11-9-4-2-1-3-8(9)10-5-7(6-12)13-14-10/h1-5H,6,12H2
• InChIKey: MOQQYZHQEGCEFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2-chlorophenyl)-1,2-oxazol-3-yl]methanamine
• IUPAC Traditional name: [5-(2-chlorophenyl)-1,2-oxazol-3-yl]methanamine
• Synonyms: 1-[5-(2-chlorophenyl)-3-isoxazolyl]methanamine

Database IDs

• MDL Number: MFCD10686626

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.74080753
• LogD (pH = 7.4): 0.94793177
• Log P: 1.7163028
• Molar Refractivity: 55.2697 cm^3
• Polarizability: 22.506884 Å^3
• Polar Surface Area: 52.05 Å^2