[ CAS No. 3430-17-9 ] {[proInfo.proName]}

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Quality Control of [ 3430-17-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 3430-17-9 ]

SDS Specification

Alternatived Products of [ 3430-17-9 ]

Product Details of [ 3430-17-9 ]

CAS No. :	3430-17-9	MDL No. :	MFCD00239380
Formula :	C₆H₆BrN	Boiling Point :	-
Linear Structure Formula :	NC₅H₃(CH₃)Br	InChI Key :	PZSISEFPCYMBDL-UHFFFAOYSA-N
M.W :	172.02	Pubchem ID :	220832
Synonyms :	2-Bromo-3-picoline

Calculated chemistry of [ 3430-17-9 ] 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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.231 mg/ml ; 0.00134 mol/l
Class :	Soluble
Log S (Ali) :	-2.15
Solubility :	1.23 mg/ml ; 0.00714 mol/l
Class :	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 :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Safety of [ 3430-17-9 ]

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 [ 3430-17-9 ]

* 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 [ 3430-17-9 ]

[ 3430-17-9 ] Synthesis Path-Downstream 1~12

1
[ 3430-17-9 ]
[ 39974-94-2 ]
[ 118812-92-3 ]

Reference： [1]Archiv der Pharmazie,1988,vol. 321,p. 823 - 826

2
[ 3430-17-9 ]
[ 626-44-8 ]
[ 1066-45-1 ]
[ 252358-83-1 ]

Reference： [1]Journal of Heterocyclic Chemistry,1999,vol. 36,p. 869 - 872

3
[ 3430-17-9 ]
[ 68-12-2 ]
[ 55589-47-4 ]

Reference： [1]Journal of Organic Chemistry,2002,vol. 67,p. 1247 - 1252

4
[ 3430-17-9 ]
[ 85279-30-7 ]

Reference： [1]Organic Magnetic Resonance,1982,vol. 20,p. 242 - 248

5
[ 3430-17-9 ]
[ 127-19-5 ]
[ 85279-30-7 ]

Reference： [1]Angewandte Chemie - International Edition,2015,vol. 54,p. 13007 - 13011
Angew. Chem.,2015,vol. 127,p. 13199 - 13203,5

6
[ 3430-17-9 ]
[ 59718-84-2 ]

Reference： [1]Chemistry - A European Journal,2016,vol. 22,p. 2930 - 2934

7
[ 3430-17-9 ]
[ 67-56-1 ]
[ 201230-82-2 ]
[ 59718-84-2 ]

Yield	Reaction Conditions	Operation in experiment
93.6%	With [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II); triethylamine; at 80℃; under 2585.81 Torr; for 16h;	A mixture of 2-bromo-3-methylpyridine (5.0 g, 29.0 mmol), Pd(dppf)C12 (2.1 g, 2.9 mmol), and triethylamine (8.8 g, 87 mmol) in methanol (250 mL) was stirred at 80 C under CO atmosphere (50 psi) for 16 h. The mixture was filtered and the filtrate concentrated in vacuo, then purified by column chromatography on Si02 to give the desired product (4.1 g, 93.6%). LCMS (mlz): 152.0 (M+1).

Reference： [1]Patent: WO2015/200677,2015,A2 .Location in patent: Paragraph 00470; 00471

8
[ 3430-17-9 ]
[ 116986-09-5 ]

Reference： [1]Patent: WO2015/200677,2015,A2

9
[ 850568-54-6 ]
[ 3430-17-9 ]
tert-butyl 4-(3-methylpyridin-2-yl)benzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
52%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate; In 1,2-dimethoxyethane; water; at 80℃;	Example 83A tert-butyl 4-(3-methylpyridin-2-yl)benzoate A mixture of 2-bromo-3-methylpyridine (0.688 g, 4 mmol), <strong>[850568-54-6](4-(tert-butoxycarbonyl)phenyl)boronic acid</strong> (0.888 g, 4 mmol), potassium carbonate (1.16 g, 8.40 mmol), and PdCl2dppf (0.146 g, 0.2 mmol) in dimethoxyethane (8.5 mL) and water (4.7 mL) was heated at 80° C. overnight. The mixture was diluted with 50 mL of ether and was then washed with a solution of methanesulfonic acid (0.25 mL) in water (12 mL) and with brine sequentially. The organic layer was dried over Na2SO4, filtered, and concentrated in vacuo. The crude material was purified by silica gel chromatography (0 to 50percent EtOAc-heptanes, eluent) to afford the title compound as a yellow oil (0.560 g, 52percent). 1H NMR (400 MHz, CDCl3) delta 8.55 (m, 1H), 8.07 (d, J=8.3 Hz, 2H), 7.65-7.52 (m, 3H), 7.21 (dd, J=7.8, 4.8 Hz, 1H), 2.34 (s, 3H), 1.58 (s, 9H). MS (DCI+) m/z 270.0 (M+H).

Reference： [1]Patent: US2017/15675,2017,A1 .Location in patent: Paragraph 1132

10
[ 3430-17-9 ]
[ 15016-42-9 ]
1,7-dimethyl-6H-pyrido[2,1-a]isoquinolin-6-one [ No CAS ]

Reference： [1]Organic Letters,2019,vol. 21,p. 9114 - 9118

11
[ 3430-17-9 ]
[ 15016-42-9 ]
3-methyl-2-(2-vinylphenyl)pyridine [ No CAS ]

Reference： [1]Organic Letters,2019,vol. 21,p. 9114 - 9118

12
[ 3430-17-9 ]
[ 15754-51-5 ]
bis(4-methoxyphenyl)(3-methylpyridin-2-yl)phosphine oxide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
50%	With bis(triphenylphosphine)nickel(II) chloride; potassium carbonate; In N,N-dimethyl-formamide; at 90℃; for 24h;Schlenk technique; Inert atmosphere;	Add bis(p-methoxy)phenylphosphorus oxide (0.952g, 5mmol), 2-bromo-3-methylpyridine (0.60mL, 6mmol), K2CO3 (1.38) to 100mL Schlenk reaction flask under nitrogen atmosphere. g, 10mmol). Ni(PPh3)Cl2 (159.25mg, 0.25mmol), DMF (5mL), and stirred at 90C for 24h. After the reaction, the mixture was diluted with water and extracted three times with ethyl acetate. The organic phase was washed with saturated sodium chloride solution, dried with anhydrous sodium sulfate, the mixture was chromatographed on silica gel column, eluted with petroleum ether/ethyl acetate=2:1, and drained to obtain a white solid (0.88g, 2.5mmol). The rate is 50%.

Reference： [1]Patent: CN111647018,2020,A .Location in patent: Paragraph 0088-0092

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Technical Information

? Alkyl Halide Occurrence ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Dihalides ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling

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