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[ CAS No. 3430-22-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3430-22-6
Chemical Structure| 3430-22-6
Structure of 3430-22-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 3430-22-6 ]

CAS No. :3430-22-6 MDL No. :MFCD00082592
Formula : C6H6BrN Boiling Point : -
Linear Structure Formula :- InChI Key :GSQZOLXWFQQJHJ-UHFFFAOYSA-N
M.W : 172.02 Pubchem ID :817630
Synonyms :

Calculated chemistry of [ 3430-22-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.9
TPSA : 12.89 ?2

Pharmacokinetics

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) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 1.91
Log Po/w (WLOGP) : 2.15
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 2.0

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.372 mg/ml ; 0.00216 mol/l
Class : Soluble
Log S (Ali) : -1.8
Solubility : 2.7 mg/ml ; 0.0157 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.26
Solubility : 0.0948 mg/ml ; 0.000551 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 3430-22-6 ]

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:

Application In Synthesis of [ 3430-22-6 ]

* 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.

  • Downstream synthetic route of [ 3430-22-6 ]

[ 3430-22-6 ] Synthesis Path-Downstream   1~4

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YieldReaction ConditionsOperation in experiment
66% With triethylamine;1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate; In N,N-dimethyl-formamide; at 70 - 80℃; under 2585.81 Torr; for 10h; 4-Methyl-nicotinic acid methyl ester Triethylamine (45 g, 0.45 mol) was added into the mixture of compound 3-bromo-4-methyl-pyridine (25 g, 0.15 mol), Pd(OAc)2 (3.37 g, 0.015 mol) and dppf (6.19 g, 0.015 mol) in DMF/MeOH (150 mL/150 mL) dropwise. Then the mixture was heated to 70~80 C. under 50 psi of CO for 10 hours. The reaction mixture was cooled to room temperature and filtered. The filtrate was concentrated in vacuo and the residue was purified by chromatography on silica gel (petroleum ether/ethyl acetate=10:1) to afford 15 g of 4-methyl-nicotinic acid methyl ester as a yellow oil in 66% yield.
66% With 1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate; triethylamine; In N,N-dimethyl-formamide; at 70 - 80℃; under 2585.81 Torr; for 10h; Trieithylamine (45 g, 0.45 mol) was added into the mixture of compound 3-bromo-4-methyl-pyridine (25 g, 0.15 mol), Pd(OAc)2 (3.37 g, 0.015 mol) and dppf (6.19 g, 0.015 mol) in DMF/MeOH (150 mL/150 mL) dropwise. Then the mixture was heated to 70?80 C. under 50 psi of CO for 10 hours. The reaction mixture was cooled to room temperature and filtered. The filtrate was concentrated in vacuo and the residue was purified by chromatography on silica gel (petroleum ether/ethyl acetate=10:1) to afford 15 g of 4-methyl-nicotinic acid methyl ester as a yellow oil in 66 % yield.
51% With 1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate; triethylamine; In N,N-dimethyl-formamide; at 140℃; under 22502.3 Torr;Autoclave; A metal reactor was charged with 3-bromo-4-methyl-pyridine (200 g, 0.116 mol) and a mixture of DMF/MeOH (1 L/1L). To this was added Et3N (400 g, 0.395 mol), palladium (II) acetate (8 g, 0.036 mol) and 1,1'- bis(diphenylphosphino)ferrocene (16 g, 0.029 mol). The reactor was closed and pressurized with CO gas (3 MPa) and the reaction mixture was stirred and heated overnight at 140 C. The RM was cooled, filtered and concentrated in vacuo. The residue was purified by flash column chromatography over silica gel (gradient eluent: EtO Ac/Petroleum ether from 1/1 to 1/0). The product fractions were collected and the solvent was evaporated to afford the desired intermediate 1 (90 g, 51%).
51% With 1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate; triethylamine; In N,N-dimethyl-formamide; at 140℃; under 22502.3 Torr; Procedure b: A metal reactor was charged with 3-bromo-4-methyl-pyridine (200 g, 0.116 mol) and a mixture of DMF/MeOH (1 L/1L). To this was added Et3N (400 g, 0.395 mol), palladium (II) acetate (8 g, 0.036 mol) and 1 , l'-bis(diphenylphosphino)- ferrocene (16 g, 0.029 mol). The reactor was closed and pressurized with CO gas (3 MPa) and the reaction mixture was stirred and heated overnight at 140 C. The RM was cooled, filtered and concentrated in vacuo. The residue was purified by flash column chromatography over silica gel (gradient eluent: EtO Ac/Petroleum ether from 1/1 to 1/0). The product fractions were collected and the solvent was evaporated to afford the desired intermediate 1(90 g, 51%).
51% With 1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate; triethylamine; In N,N-dimethyl-formamide; at 140℃; under 22502.3 Torr; Procedure b: A metal reactor was charged with 3-bromo-4-methyl-pyridine (200 g, 0.1 16 mol) and a mixture of DMF/MeOH (1 L/1L). To this was added Et3N (400 g, 0.395 mol), palladium (II) acetate (8 g, 0.036 mol) and 1 , -bis(diphenylphosphino)ferrocene (16 g, 0.029 mol). The reactor was closed and pressurized with CO gas (3 MP a) and the reaction mixture was stirred and heated overnight at 140 C. The RM was cooled, filtered and concentrated in vacuo. The residue was purified by flash column chromatography over silica gel (gradient eluent: EtO Ac/Petroleum ether from 1/1 to 1/0). The product fractions were collected and the solvent was evaporated to afford the desired intermediate 1 (90 g, 51%).
51% With 1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate; triethylamine; In N,N-dimethyl-formamide; at 140℃; under 22502.3 Torr; A metal reactor was charged with 3-bromo-4-methyl-pyridine (200 g,0.116 mol) and a mixture of DMF/MeOH (1 L/1L). To this was added Et3N (400 g,0.395 mol), palladium (II) acetate (8 g, 0.036 mol) and 1,1?-bis(diphenylphosphino)ferrocene (16 g, 0.029 mol). The reactor was closed and pressurized with CO gas (3 MPa) and the reaction mixture was stirred and heated overnight at 140 C. The RM was cooled, filtered and concentrated in vacuo. The residue was purified by flash column chromatography over silica gel (gradient eluent:EtOAc/Petroleum ether from 1/1 to 1/0). The product fractions were collected and the solvent was evaporated to afford the desired intermediate 1 (90 g, 5 1%).
51% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; palladium diacetate; triethylamine; In N,N-dimethyl-formamide; at 140℃; Procedure b: A metal reactor was charged with 3-bromo-4-methyl-pyridine (200 g, 0.116 mol) and a mixture of DMF/MeOH (1 L/1L). To this Et3N (400 g, 0.395 mol), palladium (II) acetate (8 g, 0.036 mol) and 1 , -bis(diphenylphosphino)ferrocene (16 g, 0.029 mol) were added. The reactor was closed and pressurized with CO gas (3 MP a) and the reaction mixture was stirred and heated overnight at 140 C. The RM was cooled, filtered and concentrated in vacuo. The residue was purified by flash column chromatography over silica gel (gradient eluent: EtO Ac/Petroleum ether from 1/1 to 1/0). The product fractions were collected and the solvent was evaporated to afford the desired intermediate 21 (90 g, 51%).

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