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. : | 105994-77-2 | MDL No. : | MFCD04038958 |
Formula : | C10H9BrN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UUUUUDBHEZCADX-UHFFFAOYSA-N |
M.W : | 237.10 | Pubchem ID : | 2795477 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 56.63 |
TPSA : | 17.82 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) : | -5.91 cm/s |
Log Po/w (iLOGP) : | 2.29 |
Log Po/w (XLOGP3) : | 2.59 |
Log Po/w (WLOGP) : | 2.85 |
Log Po/w (MLOGP) : | 2.47 |
Log Po/w (SILICOS-IT) : | 2.65 |
Consensus Log Po/w : | 2.57 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.5 |
Solubility : | 0.0747 mg/ml ; 0.000315 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.61 |
Solubility : | 0.578 mg/ml ; 0.00244 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.17 |
Solubility : | 0.0159 mg/ml ; 0.0000671 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.82 |
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 |
---|---|---|
34% | With N-Bromosuccinimide In acetonitrile at 70℃; for 1 h; | B. 4-Bromo-1-methyl-3-phenyl- H-pyrazole and 4-bromo-1-methyl-5-phenyl-1H- pyrazole.; The mixture of isomers, l-methyl-3-phenyl-1H-pyrazole and l-methyl-5-phenyl- ;H-pyrazole (1.0g, 6.3 mmol) and NBS (l.lg, 6.3 mmol) are combined in acetonitrile (25 ml), stirred and heated to 70 °C for 1 hr. The solution is concentrated and the crude product is purified by chromatography using a hexane-ethyl acetate gradient (100percent hexane to 25percent ethyl acetate in hexane) to elute 4-bromo-1-methyl-3-phenyl-1H-pyrazole (504 mg, 34percent yield) and 4-bromo-1-methyl-5-phenyl-1H-pyrazole (295 mg, 20percent yield), respectively:1H NMR: (400 mHz, DMSO): δ 8.01 (s, 1H), 7.95 (d, 2H), 7.41 (t, 2H), 7.38 (d, 1H), 3.85(s, 3H).1H NMR: (400 mHz, DMSO): δ 7.63 (s, 1H), 7.50 (m, 5H) 3.77 (s, 3H). |
[ 1269291-10-2 ]
4-Bromo-1-(tert-butyl)-5-phenyl-1H-pyrazole
Similarity: 0.91
[ 73387-52-7 ]
5-(4-Bromophenyl)-1-methyl-1H-pyrazole
Similarity: 0.84
[ 1785580-89-3 ]
3-Bromo-1-methyl-5-phenyl-1H-pyrazole
Similarity: 0.77
[ 1269291-10-2 ]
4-Bromo-1-(tert-butyl)-5-phenyl-1H-pyrazole
Similarity: 0.91
[ 73387-52-7 ]
5-(4-Bromophenyl)-1-methyl-1H-pyrazole
Similarity: 0.84
[ 5910-12-3 ]
3-Bromopyrazolo[1,5-a]pyridine
Similarity: 0.80
[ 1269291-10-2 ]
4-Bromo-1-(tert-butyl)-5-phenyl-1H-pyrazole
Similarity: 0.91
[ 73387-52-7 ]
5-(4-Bromophenyl)-1-methyl-1H-pyrazole
Similarity: 0.84
[ 1785580-89-3 ]
3-Bromo-1-methyl-5-phenyl-1H-pyrazole
Similarity: 0.77
[ 15801-69-1 ]
4-Bromo-1,3,5-trimethyl-1H-pyrazole
Similarity: 0.76