4-nitrophenyl 1,3-thiazol-5-ylmethyl carbonate

• ChemBase ID: 178524
• Molecular Formular: C11H8N2O5S
• Molecular Mass: 280.25662
• Monoisotopic Mass: 280.01539237
• SMILES: c1(OC(=O)OCc2cncs2)ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(Oc1ccc(cc1)[N+](=O)[O-])OCc1cncs1
• InChI: InChI=1S/C11H8N2O5S/c14-11(17-6-10-5-12-7-19-10)18-9-3-1-8(2-4-9)13(15)16/h1-5,7H,6H2
• InChIKey: FTEKBGGQRNJIPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl 1,3-thiazol-5-ylmethyl carbonate
• IUPAC Traditional name: 4-nitrophenyl 1,3-thiazol-5-ylmethyl carbonate
• Synonyms: Carbonic Acid 4-Nitrophenyl-5-thiazolylmethyl Ester; Thiazolylmethyl-4-nitrophenylcarbonate; ((5-Thiazolyl)methyl)-(4-nitrophenyl)carbonate

Database IDs

• CAS Number: 144163-97-3
• PubChem SID: 164234434
• PubChem CID: 9882147

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.655434
• LogD (pH = 7.4): 2.6554868
• Log P: 2.6554875
• Molar Refractivity: 64.7396 cm^3
• Polarizability: 24.88236 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale-Yellow Solid
• Melting Point: 65-67°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - T344300

Retinovir intermediate.

REFERENCES

• Randad, R., et al.: Bioorg. Med. Chem. Lett., 4, 1247 (1994)
• Scholz, et al.: J. Med. Chem., 37, 3079 (1994)
• Vacca, J., et al.: Bioorg. Med. Chem. Lett., 4, 499 (1994)