ethyl N-[4-({[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamate hydrochloride

• ChemBase ID: 105184
• Molecular Formular: C23H24Cl3N3O4S
• Molecular Mass: 544.87836
• Monoisotopic Mass: 543.0553103
• SMILES: Cl.CCOC(=O)Nc1ccc(SCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
• Canonical SMILES: CCOC(=O)Nc1ccc(cc1)SCC1COC(O1)(Cn1cncc1)c1ccc(cc1Cl)Cl.Cl
• InChI: InChI=1S/C23H23Cl2N3O4S.ClH/c1-2-30-22(29)27-17-4-6-19(7-5-17)33-13-18-12-31-23(32-18,14-28-10-9-26-15-28)20-8-3-16(24)11-21(20)25;/h3-11,15,18H,2,12-14H2,1H3,(H,27,29);1H
• InChIKey: HZQPPNNARUQMJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[4-({[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamate hydrochloride
• IUPAC Traditional name: ethyl N-[4-({[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamate hydrochloride
• Synonyms: R 46846; TUBULOZOLE C

Database IDs

• CAS Number: 84697-22-3
• PubChem SID: 162092170
• PubChem CID: 44134980

CALCULATED PROPERTIES

• Acid pKa: 13.055608
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.2220244
• LogD (pH = 7.4): 5.6866302
• Log P: 5.7495527
• Molar Refractivity: 131.0514 cm^3
• Polarizability: 50.37905 Å^3
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02159003

Hydrochloride
Purity: 99%
Blocks tubulin polymerization.

REFERENCES

• Van Ginckel, R., et al., Eur. J. Cancer Clin. Oncol., 20: 99, (1984).
• Geuens, G.M.A., et al., Cancer Res., 45: 733, (1985).