[ CAS No. 1227572-43-1 ] {[proInfo.proName]}

Name: 1227572-43-1|2,4-Dichloro-6-methoxypyridine|97%
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3d Animation Molecule Structure of 1227572-43-1

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Quality Control of [ 1227572-43-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1227572-43-1 ]

SDS Specification

Alternatived Products of [ 1227572-43-1 ]

Product Details of [ 1227572-43-1 ]

CAS No. :	1227572-43-1	MDL No. :	MFCD16610793
Formula :	C₆H₅Cl₂NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DHWHMXYTPKDBSY-UHFFFAOYSA-N
M.W :	178.02	Pubchem ID :	59872472
Synonyms :

Calculated chemistry of [ 1227572-43-1 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.75
TPSA :	22.12 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) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	2.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.157 mg/ml ; 0.000883 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.24 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.0739 mg/ml ; 0.000415 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Safety of [ 1227572-43-1 ]

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 [ 1227572-43-1 ]

* 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 [ 1227572-43-1 ]

[ 1227572-43-1 ] Synthesis Path-Downstream 1~2

1
[ 1597008-13-3 ]
[ 1227572-43-1 ]
[ 1960390-74-2 ]
[ 1960390-75-3 ]

Yield	Reaction Conditions	Operation in experiment
1: 11.5 mg 2: 7.4 mg	With potassium carbonate In 1-methyl-pyrrolidin-2-one at 150℃; for 1h; Sealed tube; Microwave irradiation;	115, 116 Example 115 and 116: 6-(4-chloro-6-methoxy-2-pyridyl)-2-pyrimidin-2-yl-7,8- dihydro-5H-pyrido[4,3-d]pyrimidine and 6-(2-chloro-6-methoxy-4-pyridyl)-2-pyrimidin-2- yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine To a solution of 2,4-dichloro-6-methoxypyridine (150 mg, 0.84 mmol) in 1-methyl-2- pyrrolidinone (2 mL) was added K2C03 (233 mg, 1.69 mmol) and 2-pyrimidin-2-yl-5,6,7,8- tetrahydropyrido[4,3-d]pyrimidine (269 mg, 1.26 mmol). Then the reaction vessel was sealed and heated in microwave reactor at 150 °C for 1 hr. The reaction mixture was diluted with EA (100 mL) and the resulting mixture was washed with brine (30 mL), dried over anhydrousNa2504 and concentrated in vacuo. The residue was purified by prep-HPLC to afford 6-(4- chloro-6-methoxy-2-pyridyl)-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (11.5 mg) and 6-(2-chloro-6-methoxy-4-pyridyl)-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3- d]pyrimidine (7.4 mg) both as white solid.Example 115: 6-(4-chloro-6-methoxy-2-pyridyl)-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine, ‘H NMR (400 MHz, CDC13): ö 8.53 - 9.33 (m, 3 H), 7.46 (br. s., 1 H), 6.30 (s, 1H), 6.17 (d, 1 H), 4.83 (s, 2 H), 4.00 (t, 2 H), 3.92 (s, 3 H), 3.31 (t, 2 H). MS obsd. (ESIj [(M+H)41: 355.Example 116: 6-(2-chloro-6-methoxy-4-pyridyl)-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3- d]pyrimidine, 1H NMR (400 MHz, CDC13): ö 9.05 (d, 2 H), 8.84 (s, 1 H), 7.46 (t, 1 H), 6.53 (d, 1 H), 6.07 (d, 1 H), 4.60 (s, 2 H), 3.92 (s, 3 H), 3.78 (t, 2 H), 3.33 (t, 2 H). MS obsd. (ESIj[(M+H)]: 355.
1: 1.2 g 2: 450 mg	With potassium carbonate In 1-methyl-pyrrolidin-2-one at 130℃; for 12h; Inert atmosphere;	140.3 Step 3: Preparation of 6-(2-chloro-6-methoxy-4-pyridyl)-2-pyrimidin-2-yl-7,8- dihydro-5H-pyrido[4,3-d]pyrimidine and 6-(4-chloro-6-methoxy-2-pyridyl)-2-pyrimidin-2- yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine Step 3: Preparation of 6-(2-chloro-6-methoxy-4-pyridyl)-2-pyrimidin-2-yl-7,8- dihydro-5H-pyrido[4,3-d]pyrimidine and 6-(4-chloro-6-methoxy-2-pyridyl)-2-pyrimidin-2- yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine A mixture of 2-pyrimidin-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (5.6 g, 0.03 mol), 2, 4-dichloro-6-methoxypyridine (6.7 g, 0.03 mol) and K2CO3 (13.0 g, 0.094mol) in NMP (100 mL) was heated with stirring at 130 oC under nitrogen for 12 hrs. The reaction mixture was cooled to rt and diluted with H2O (100 mL). The resulting mixture was extracted with DCM (200 mL) for three times. The organic layers were combined, washed with brine (50 mL), dried over anhydrous Na2SO4 and concentrated in vacuo. The residue was purified by flash column chromatography and prep-HPLC to give 6-(4-chloro-6-methoxy-2-pyridyl)-2-pyrimidin-2-yl- 7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (1.2 g) as a white solid and 6-(2-chloro-6-methoxy-4- pyridyl)-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (450 mg) as a yellow solid.

Reference： [1]Current Patent Assignee: ROCHE HOLDING AG - WO2016/107832, 2016, A1 Location in patent: Page/Page column 182; 183
[2]Current Patent Assignee: ROCHE HOLDING AG - WO2016/177655, 2016, A1 Location in patent: Page/Page column 201

2
[ 68963-75-7 ]
[ 74-88-4 ]
[ 1227572-43-1 ]
[ 2728677-91-4 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate In acetone at 20℃; for 19h; Overall yield = 100 percent; Overall yield = 109 mg;

Reference： [1]Van De Poël, Amanda; Toledo-Sherman, Leticia; Breccia, Perla; Cachope, Roger; Bate, Jennifer R.; Angulo-Herrera, Ivan; Wishart, Grant; Matthews, Kim L.; Martin, Sarah L.; Peacock, Marcus; Barnard, Amy; Cox, Helen C.; Jones, Graham; McAllister, George; Vater, Huw; Esmieu, William; Clissold, Cole; Lamers, Marieke; Leonard, Philip; Jarvis, Rebecca E.; Blackaby, Wesley; Eznarriaga, Maria; Lazari, Ovadia; Yates, Dawn; Rose, Mark; Jang, Sung-Wook; Muñoz-Sanjuan, Ignacio; Dominguez, Celia [Journal of Medicinal Chemistry, 2021, vol. 64, # 8, p. 5018 - 5036]

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Code	Phrase
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P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
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P233	Keep container tightly closed.
P234	Keep only in original container.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
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P270	Do not eat, drink or smoke when using this product.
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
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H221	Flammable gas
H222	Extremely flammable aerosol
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H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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H301	Toxic if swallowed
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H310	Fatal in contact with skin
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H316	Causes mild skin irritation
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H319	Causes serious eye irritation
H320	Causes eye irritation
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H371	May cause damage to organs
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Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 1227572-43-1 ] {[proInfo.proName]}

Quality Control of [ 1227572-43-1 ]

Related Doc. of [ 1227572-43-1 ]

Product Details of [ 1227572-43-1 ]

Calculated chemistry of [ 1227572-43-1 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1227572-43-1 ]

Application In Synthesis of [ 1227572-43-1 ]

[ 1227572-43-1 ] Synthesis Path-Downstream 1~2

Related Functional Groups of [ 1227572-43-1 ]

Chlorides

Ethers

Related Parent Nucleus of [ 1227572-43-1 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1227572-43-1 ]

Related Parent Nucleus of
[ 1227572-43-1 ]