2-chloro-1,3-oxazole

• ChemBase ID: 164414
• Molecular Formular: C3H2ClNO
• Molecular Mass: 103.50708
• Monoisotopic Mass: 102.98249137
• SMILES: c1oc(nc1)Cl
• Canonical SMILES: Clc1ncco1
• InChI: InChI=1S/C3H2ClNO/c4-3-5-1-2-6-3/h1-2H
• InChIKey: SSXYKBHZZRYLLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-oxazole
• IUPAC Traditional name: 2-chloro-1,3-oxazole
• Synonyms: 2-Chlorooxazole

Database IDs

• CAS Number: 95458-77-8
• PubChem SID: 162258549
• PubChem CID: 13371074

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8291515
• LogD (pH = 7.4): 0.8291515
• Log P: 0.8291515
• Molar Refractivity: 21.7933 cm^3
• Polarizability: 8.457554 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C374905

2-Chlorooxazole is used in the synthesis of 3-[1-(2-Benzoxazolyl)hydrazino]propanenitrile derivatives as inhibitors of immune complex induced inflammation.

REFERENCES

• Haviv, F., et al.: J. Med. Chem., 31, 1719 (1988)