Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 54029-12-8 | MDL No. : | MFCD00797922 |
Formula : | C12H15N3O3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VXTGHWHFYNYFFV-UHFFFAOYSA-N |
M.W : | 281.33 | Pubchem ID : | 83969 |
Synonyms : |
Ricobendazole;Albendazole Oxide;RS 8852
|
Chemical Name : | Methyl (6-(propylsulfinyl)-1H-benzo[d]imidazol-2-yl)carbamate |
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 73.9 |
TPSA : | 103.29 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.99 cm/s |
Log Po/w (iLOGP) : | 1.38 |
Log Po/w (XLOGP3) : | 1.45 |
Log Po/w (WLOGP) : | 2.93 |
Log Po/w (MLOGP) : | 1.13 |
Log Po/w (SILICOS-IT) : | 1.05 |
Consensus Log Po/w : | 1.59 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.45 |
Solubility : | 0.993 mg/ml ; 0.00353 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.22 |
Solubility : | 0.168 mg/ml ; 0.000596 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.25 |
Solubility : | 0.0158 mg/ml ; 0.0000561 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.01 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | With acetic acid In methanol | (6) Preparation of [5-(Propylsulfinyl)-1H-benzimidazol-2-yl]carbamic acid, methyl ester To 3.56 g (18 mMol) 4-(1-propylsulfinyl)-1,2-diaminobenzene in 45 ml methanol is added 1.03 ml acetic acid and 3.84 g (19.8 mMol) 1,3-bis(methoxycarbonyl)-S-methyl isothiourea. The resulting solution is heated to reflux for 21/2 hours, cooled and the solvent stripped. The white solid is digested with water, filtered, washed with ether and dried to yield 4.1 g of the title compound in the form of a white solid, m.p. 215°-216°, yield 81percent. |