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. : | 10439-77-7 | MDL No. : | MFCD00059083 |
Formula : | C8H10N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NJYYBTRBCMPYCJ-UHFFFAOYSA-N |
M.W : | 166.18 | Pubchem ID : | 25282 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 49.54 |
TPSA : | 57.85 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.37 cm/s |
Log Po/w (iLOGP) : | 1.64 |
Log Po/w (XLOGP3) : | 2.74 |
Log Po/w (WLOGP) : | 1.75 |
Log Po/w (MLOGP) : | 1.76 |
Log Po/w (SILICOS-IT) : | -0.2 |
Consensus Log Po/w : | 1.54 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.83 |
Solubility : | 0.243 mg/ml ; 0.00146 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.61 |
Solubility : | 0.0409 mg/ml ; 0.000246 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.6 |
Solubility : | 0.42 mg/ml ; 0.00253 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.65 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
95% | With borane In tetrahydrofuran; hydrogenchloride; water | 1.7 Preparation of N-methyl-2-methyl-4-nitroaniline from N-formyl-2-methyl-4-nitroaniline 18 g (0.1 mol) of N-formyl-2-methyl-4-nitroaniline were introduced into 500 ml of dry tetrahydrofuran. 200 ml of a 1 molar solution of borane/tetrahydrofuran complex in tetrahydrofuran were added dropwise at 0° C. over the course of 45 minutes. The resultant reaction mixture was warmed to room temperature, refluxed for 1 hour, re-cooled to 0° C. and hydrolyzed using 130 ml of water. After the tetrahydrofuran had been evaporated, the residue remaining was taken up in 300 ml of 6 N hydrochloric acid, and the solution was refluxed for 2.5 hours, cooled and poured into 1 1 of ice water. The yellow precipitate obtained was filtered off with suction, washed with water, dried at 50° C. under reduced pressure and recrystallized from ethanol, to give 15.8 g of the product (yield: 95percent). The recrystallized N-methyl-2-methyl-4-nitroaniline had the following physical/chemical properties: The product was again highly suitable for the preparation of the compound I-8 according to the invention. |
[ 19499-61-7 ]
N-Methyl-1-(3-nitrophenyl)methanamine
Similarity: 0.90
[ 15184-96-0 ]
N,N-Dimethyl-1-(4-nitrophenyl)methanamine
Similarity: 0.88
[ 6629-29-4 ]
4-Methyl-5-nitrobenzene-1,3-diamine
Similarity: 0.85
[ 19499-61-7 ]
N-Methyl-1-(3-nitrophenyl)methanamine
Similarity: 0.90
[ 15184-96-0 ]
N,N-Dimethyl-1-(4-nitrophenyl)methanamine
Similarity: 0.88
[ 6629-29-4 ]
4-Methyl-5-nitrobenzene-1,3-diamine
Similarity: 0.85
[ 19499-61-7 ]
N-Methyl-1-(3-nitrophenyl)methanamine
Similarity: 0.90
[ 15184-96-0 ]
N,N-Dimethyl-1-(4-nitrophenyl)methanamine
Similarity: 0.88
[ 6629-29-4 ]
4-Methyl-5-nitrobenzene-1,3-diamine
Similarity: 0.85