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. : | 13676-49-8 | MDL No. : | MFCD13874743 |
Formula : | C13H12N4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QCILMAMLEHOLRX-UHFFFAOYSA-N |
M.W : | 224.26 | Pubchem ID : | 46281 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 15 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 70.34 |
TPSA : | 80.72 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.33 cm/s |
Log Po/w (iLOGP) : | 1.19 |
Log Po/w (XLOGP3) : | 1.88 |
Log Po/w (WLOGP) : | 2.41 |
Log Po/w (MLOGP) : | 1.62 |
Log Po/w (SILICOS-IT) : | 2.08 |
Consensus Log Po/w : | 1.84 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.0 |
Solubility : | 0.223 mg/ml ; 0.000996 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.2 |
Solubility : | 0.142 mg/ml ; 0.000635 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.72 |
Solubility : | 0.00429 mg/ml ; 0.0000191 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.98 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
90.5% | With 5%-palladium/activated carbon; hydrogen In acetic acid at 110℃; for 4 h; Autoclave | add the obtained amide, 200 mL of acetic acid, 0.20 g of 5percent Pd/C to a 500 mL autoclave, 110 ° C, H 2 pressure 6 MPa, react for 4 h, cool the kettle, filter and recover the catalyst, under N2 atmosphere, Filtration of the filtrate at atmospheric pressure to remove 150 mLSolvent, add 100 mL of purified water, cool to 20 oC, filter to obtain 16.2 g2-(3-Aminophenyl)-5-aminobenzimidazole, HPLC purity 96.2percent, yield 90.5percent. |
[ 2963-77-1 ]
4-(1H-Benzo[d]imidazol-2-yl)aniline
Similarity: 0.97
[ 2622-63-1 ]
1-Methyl-2-phenyl-1H-benzo[d]imidazole
Similarity: 0.93
[ 29914-81-6 ]
1,3-Bis(1H-benzo[d]imidazol-2-yl)benzene
Similarity: 0.85
[ 2963-77-1 ]
4-(1H-Benzo[d]imidazol-2-yl)aniline
Similarity: 0.97
[ 39861-21-7 ]
4-(5-Chloro-1H-benzo[d]imidazol-2-yl)aniline
Similarity: 0.84
[ 887571-32-6 ]
N-Methyl-1-(5-methyl-1H-benzo[d]imidazol-2-yl)methanamine
Similarity: 0.79
[ 29518-68-1 ]
2-(1H-Benzo[d]imidazol-2-yl)ethanamine
Similarity: 0.78
[ 106961-33-5 ]
N,N-Dimethyl-1-(6-methyl-2-(p-tolyl)imidazo[1,2-a]pyridin-3-yl)methanamine
Similarity: 0.78
[ 2963-77-1 ]
4-(1H-Benzo[d]imidazol-2-yl)aniline
Similarity: 0.97
[ 2622-63-1 ]
1-Methyl-2-phenyl-1H-benzo[d]imidazole
Similarity: 0.93
[ 29914-81-6 ]
1,3-Bis(1H-benzo[d]imidazol-2-yl)benzene
Similarity: 0.85