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) ]} | {[ 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. : | 34662-29-8 | MDL No. : | MFCD02317167 |
Formula : | C7H3ClN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PAIMPYHIOHKXAT-UHFFFAOYSA-N |
M.W : | 182.56 g/mol | Pubchem ID : | 14973028 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 44.99 |
TPSA : | 69.61 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.88 cm/s |
Log Po/w (iLOGP) : | 1.5 |
Log Po/w (XLOGP3) : | 2.16 |
Log Po/w (WLOGP) : | 2.12 |
Log Po/w (MLOGP) : | 0.86 |
Log Po/w (SILICOS-IT) : | 0.29 |
Consensus Log Po/w : | 1.39 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.64 |
Solubility : | 0.421 mg/ml ; 0.00231 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.25 |
Solubility : | 0.102 mg/ml ; 0.000557 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.48 |
Solubility : | 0.605 mg/ml ; 0.00331 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.83 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | 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 |
---|---|---|
74% | With sodium borate In acetic acid at 50 - 62℃; for 3 h; | A suspension of sodium borate tetrahydrate (32.5 g, 211.2 mmol) in 195 ml of acetic acid was heated until the temperature of the reaction mixture was above 50° C. The reaction temperature was kept this way while 2-chloro-4-cyanoaniline (5.93 g, 38.9 mmol) was added in portions over 1 h. Stirring and heating were continued for 2 hours on an oil bath of 62° C. After cooling to room temperature the reaction mixture was poured into 1 L icewater. The aqueous layer was extracted with Et2O (3.x.). The combined organic layers were washed with H2O (2.x.) and dried (MgSO4). The drying agent was removed by filtration and the solvent by evaporation under reduced pressure. The residue was chromatographed (SiO2) with Et2O/petroleum ether 1/3 as eluent to give 5.27 g (74percent) of the oxidized product. |
[ 38939-88-7 ]
2-Chloro-4-methyl-1-nitrobenzene
Similarity: 0.89
[ 52753-43-2 ]
2-Chloro-4,5-dimethylnitrobenzene
Similarity: 0.87
[ 38939-88-7 ]
2-Chloro-4-methyl-1-nitrobenzene
Similarity: 0.89
[ 52753-43-2 ]
2-Chloro-4,5-dimethylnitrobenzene
Similarity: 0.87
[ 38939-88-7 ]
2-Chloro-4-methyl-1-nitrobenzene
Similarity: 0.89
[ 52753-43-2 ]
2-Chloro-4,5-dimethylnitrobenzene
Similarity: 0.87