(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-amine

• ChemBase ID: 177494
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: C1OC(=N[C@H]1c1ccccc1)N
• Canonical SMILES: NC1=N[C@H](CO1)c1ccccc1
• InChI: InChI=1S/C9H10N2O/c10-9-11-8(6-12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11)/t8-/m1/s1
• InChIKey: ZBFPLELNWIASCT-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-amine
• IUPAC Traditional name: (4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-amine
• Synonyms: (4S)-4,5-Dihydro-4-phenyl-2-oxazolamine; (S)-4,5-Dihydro-4-phenyl-2-oxazolamine; (S)-Rexamino

Database IDs

• CAS Number: 165035-65-4
• PubChem SID: 164233404
• PubChem CID: 11116360

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22158916
• LogD (pH = 7.4): 1.375715
• Log P: 1.4621556
• Molar Refractivity: 45.7481 cm^3
• Polarizability: 17.671967 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - R314515

The (S)-metabolite of Levamisole (L331100).

REFERENCES

• Poos, G., et al.: J. Med. Chem., 6, 266 (1963)
• Watson, A., et al.: Res. Vet. Sci., 45, 411 (1963)
• Russell, B., et al.: Pharmacol. Biochem. Behav., 51, 375 (1963)