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. : | 669070-64-8 | MDL No. : | MFCD06245483 |
Formula : | C13H9N3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HCHZJVIOJPDFKA-UHFFFAOYSA-N |
M.W : | 239.23 | Pubchem ID : | 513895 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 15 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 66.28 |
TPSA : | 78.87 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.59 cm/s |
Log Po/w (iLOGP) : | 1.49 |
Log Po/w (XLOGP3) : | 1.64 |
Log Po/w (WLOGP) : | 2.32 |
Log Po/w (MLOGP) : | 1.25 |
Log Po/w (SILICOS-IT) : | 2.38 |
Consensus Log Po/w : | 1.82 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.84 |
Solubility : | 0.345 mg/ml ; 0.00144 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.91 |
Solubility : | 0.295 mg/ml ; 0.00123 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.44 |
Solubility : | 0.00877 mg/ml ; 0.0000366 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.89 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H319 | 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 |
---|---|---|
47% | With copper(II) acetate monohydrate In ethanol; water at 100℃; for 2 h; | To a mixture of 3,4-diaminobenzoic acid (0.6 g, 3.94 mmol, 1 equiv) in EtOH (6 mL) andsolution of cooper acetate monohydrate (0.86 g, 4.33 mmol, 1.1 equiv) in water (10 mL),2-pyridine carboxaldehyde (0.42 mL, 4.33 mmol, 1.1 equiv) was added. The resultingmixture was stirred for 2h at 100°C. Black precipitate was filtered off and dispersed inEtOH (4 mL). Then, Na2SxH2O (1 .7 g) was added and the mixture was stirred for 30mmat 100°C. The obtained solid was filtered off from hot solution and washed with hot wateron the filter. The filtrate was acidified with HOI (pH2) and then the resulted mixture washeating at 80°C till the removing of H25. The cooled mixture was filtered off, concentratedand recrystallized from EtOH. The obtained dihydrochloride product was mixed with an equivalent quantity of KOH in ethanol. The solid was filtered off and the filtrate was concentrated to give (8) (0.447 g, 47percent) as a brown solid |
[ 316833-32-6 ]
2-(Pyridin-4-yl)-1H-benzo[d]imidazole-6-carboxylic acid
Similarity: 0.90
[ 152628-03-0 ]
4-Methyl-2-propyl-1H-benzo[d]imidazole-6-carboxylic acid
Similarity: 0.84
[ 872355-55-0 ]
6-Methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
Similarity: 0.79
[ 1378260-23-1 ]
7-Bromo-2-ethyl-1H-benzo[d]imidazole-5-carboxylic acid
Similarity: 0.77
[ 479553-01-0 ]
1H-Pyrrolo[2,3-b]pyridine-4-carboxylic acid
Similarity: 0.74
[ 316833-32-6 ]
2-(Pyridin-4-yl)-1H-benzo[d]imidazole-6-carboxylic acid
Similarity: 0.90
[ 533928-74-4 ]
2,6-Bis(1-methyl-1H-benzo[d]imidazol-2-yl)pyridin-4-ol
Similarity: 0.76
[ 51440-34-7 ]
2-(Pyridin-2-ylamino)benzoic acid
Similarity: 0.72
[ 641569-94-0 ]
4-Methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoic acid
Similarity: 0.64
[ 316833-32-6 ]
2-(Pyridin-4-yl)-1H-benzo[d]imidazole-6-carboxylic acid
Similarity: 0.90
[ 152628-03-0 ]
4-Methyl-2-propyl-1H-benzo[d]imidazole-6-carboxylic acid
Similarity: 0.84
[ 1378260-23-1 ]
7-Bromo-2-ethyl-1H-benzo[d]imidazole-5-carboxylic acid
Similarity: 0.77
[ 533928-74-4 ]
2,6-Bis(1-methyl-1H-benzo[d]imidazol-2-yl)pyridin-4-ol
Similarity: 0.76
[ 10351-75-4 ]
1H-Benzo[d]imidazole-5,6-dicarboxylic acid
Similarity: 0.73