[ CAS No. 603124-78-3 ]

Name: 603124-78-3|Methyl 2,3-dichloroisonicotinate|95%
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Quality Control of [ 603124-78-3 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 603124-78-3 ]

CAS No. :	603124-78-3	MDL No. :	MFCD09951946
Formula :	C₇H₅Cl₂NO₂	Boiling Point :	280.3°C at 760 mmHg
Linear Structure Formula :	-	InChI Key :	-
M.W :	206.03 g/mol	Pubchem ID :	45588256
Synonyms :

Calculated chemistry of of [ 603124-78-3 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.54
TPSA :	39.19 Å²

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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.328 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.366 mg/ml ; 0.00178 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.0944 mg/ml ; 0.000458 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Safety of [ 603124-78-3 ]

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:

Application In Synthesis of [ 603124-78-3 ]

* 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.

Upstream synthesis route of [ 603124-78-3 ]
Downstream synthetic route of [ 603124-78-3 ]

[ 603124-78-3 ] Synthesis Path-Upstream 1~1

1
[ 67-56-1 ]
[ 184416-84-0 ]
[ 603124-78-3 ]

Yield	Reaction Conditions	Operation in experiment
96%	Stage #1: With oxalyl dichloride In dichloromethane at 20℃; for 18 h; Stage #2: at 0 - 20℃;	2,3-Dichloro-isonicotinic acid methyl ester[00197] To a suspension of 2,3-dichloro-isonicotinic acid (7.7 g, 40 mmol) in dichloromethane (45 mL) were added DMF (0.1 mL) and oxalyl chloride (17.5 mL, 200 mmol). The reaction mixture was stirred at room temperature for 18 hours and then concentrated under reduced pressure. The resultant residue was azeotroped with toluene, then cooled to 0⁰C and dissolved in methanol (135 mL). The mixture was allowed to warm to room temperature and then concentrated under reduced pressure to give a residue. The residue was dissolved in ethyl acetate and the resulting solution was washed with a saturated solution of sodium hydrogen carbonate, water and brine, dried (Na₂SO₄), filtered and concentrated to give the title compound as a colourless oil that crystallised on standing (7.9 g, 96percent). ¹H NMR (CDCl₃, 400MHz) 8.38 (d, J = 5.0 Hz, IH), 7.52 (d, J = 5.0 Hz, IH), 3.99 (s, 3H).

Reference： [1] Patent: WO2009/85980, 2009, A1, . Location in patent: Page/Page column 46

[ 603124-78-3 ] Synthesis Path-Downstream 1~26

1
[ 67-56-1 ]
[ 184416-84-0 ]
[ 603124-78-3 ]

Yield	Reaction Conditions	Operation in experiment
96%		2,3-Dichloro-isonicotinic acid methyl ester[00197] To a suspension of <strong>[184416-84-0]2,3-dichloro-isonicotinic acid</strong> (7.7 g, 40 mmol) in dichloromethane (45 mL) were added DMF (0.1 mL) and oxalyl chloride (17.5 mL, 200 mmol). The reaction mixture was stirred at room temperature for 18 hours and then concentrated under reduced pressure. The resultant residue was azeotroped with toluene, then cooled to 00C and dissolved in methanol (135 mL). The mixture was allowed to warm to room temperature and then concentrated under reduced pressure to give a residue. The residue was dissolved in ethyl acetate and the resulting solution was washed with a saturated solution of sodium hydrogen carbonate, water and brine, dried (Na2SO4), filtered and concentrated to give the title compound as a colourless oil that crystallised on standing (7.9 g, 96%). 1H NMR (CDCl3, 400MHz) 8.38 (d, J = 5.0 Hz, IH), 7.52 (d, J = 5.0 Hz, IH), 3.99 (s, 3H).

Reference： [1]Patent: WO2009/85980,2009,A1 .Location in patent: Page/Page column 46

2
[ 603124-78-3 ]
[ 557-21-1 ]
[ 1168102-35-9 ]

Yield	Reaction Conditions	Operation in experiment
43%	tetrakis(triphenylphosphine) palladium(0); In N,N-dimethyl-formamide; at 190℃; for 0.333333h;microwave irradiation;	3-Chloro-2-cvano-isonicotinic acid methyl ester <n="48"/>[00199] A microwave vial was charged with 2,3-dichloro-isonicotinic acid methyl ester(7.6 g, 36.9 mmol), zinc cyanide (4.75 g, 40.6 mmol), tetrakis(triphenylphosphine)palladium (1.0 g, 0.9 mmol) and DMF (37 mL), then capped, evacuated and backfilled with nitrogen. The reaction solution was subjected to microwave irradiation, heating at 1900C for 20 minutes, then filtered through a pad of Celite which was washed further with ethyl acetate. The resulting mixture was washed with water, followed by a saturated solution of sodium hydrogen carbonate, then brine, dried (Na2SO4), filtered and concentrated in vacuo. The resultant residue was subjected to column chromatography (Si-PPC, gradient 0% to 100%, ethyl acetate in cyclohexane) to give the title compound as a white solid (3.1 g, 43%). 1H NMR (CDCI3, 400MHz) 8.70 (d, J=5.0 Hz, IH), 7.87 (d, J=5.0 Hz, IH), 4.01 (s, 3H).

Reference： [1]Patent: WO2009/85980,2009,A1 .Location in patent: Page/Page column 46-47

3
[ 603124-78-3 ]
C₆H₄⁽²⁾H₂N₂O [ No CAS ]

Reference： [1]Magnetic Resonance in Chemistry,2018,vol. 56,p. 663 - 671

4
[ 603124-78-3 ]
C₇H₅⁽²⁾H₂NO₂ [ No CAS ]

Reference： [1]Magnetic Resonance in Chemistry,2018,vol. 56,p. 663 - 671

5
[ 925-93-9 ]
[ 603124-78-3 ]
C₈H₇⁽²⁾H₂NO₂ [ No CAS ]

Reference： [1]Magnetic Resonance in Chemistry,2018,vol. 56,p. 663 - 671

6
[ 603124-78-3 ]
[ 1222185-17-2 ]