[ CAS No. 1987286-78-1 ] Ethyl 4-chloro-7-(phenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

Cat. No.: A433392

2D 3D

Structure of 1987286-78-1 * Storage: Inert atmosphere,2-8°C

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* Storage: Inert atmosphere,2-8°C

* Shipping: Normal

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Quality Control of [ 1987286-78-1 ]

COA NMR CNMR HPLC LC-MS

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Specification

Alternatived Products of [ 1987286-78-1 ]

Product Details of [ 1987286-78-1 ]

CAS No. :	1987286-78-1	MDL No. :	MFCD19703862
Formula :	C₁₅H₁₂ClN₃O₄S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SNQITGWAZDEDCI-UHFFFAOYSA-N
M.W :	365.79	Pubchem ID :	73553313
Synonyms :

Calculated chemistry of [ 1987286-78-1 ] Expand+

Safety of [ 1987286-78-1 ]

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:

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Isomers

Technical Information

• Acyl Group Substitution • Alkyl Halide Occurrence • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Bouveault-Blanc Reduction • Catalytic Hydrogenation • Complex Metal Hydride Reductions • Ester Cleavage • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Hydrogenolysis of Benzyl Ether • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Preparation of Alkylbenzene • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions with Organometallic Reagents • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Vilsmeier-Haack Reaction

Historical Records

Related Functional Groups of
[ 1987286-78-1 ]

Aryls

[ 189089-90-5 ]

1-Benzenesulfonyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

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2,4-Dichloro-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine

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5-Bromo-4-chloro-7-(phenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidine

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4-Chloro-6-iodo-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine

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6-Chloro-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine

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Chlorides

[ 934524-10-4 ]

2,4-Dichloro-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine

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5-Bromo-4-chloro-7-(phenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidine

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4-Chloro-6-iodo-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine

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6-Chloro-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine

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[ 1429309-33-0 ]

1-((4-Bromophenyl)sulfonyl)-4-chloro-5-nitro-1H-pyrrolo[2,3-b]pyridine

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Esters

[ 1276110-06-5 ]

Ethyl 6-(5-(phenylsulfonamido)pyridin-3-yl)imidazo[1,2-a]pyridine-3-carboxylate

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Methyl 2-methyl-4-hydroxy-2H-1,2-benzothiazine-3-carboxylate 1,1-dioxide

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[ 916177-00-9 ]

(5-(Methoxycarbonyl)-1-tosyl-1H-pyrrol-3-yl)boronic acid

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[ 944709-69-7 ]

Methyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

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Sulfamides

[ 189089-90-5 ]

1-Benzenesulfonyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

Similarity: 0.84

[ 934524-10-4 ]

2,4-Dichloro-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine

Similarity: 0.80

[ 252723-17-4 ]

5-Bromo-4-chloro-7-(phenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidine

Similarity: 0.77

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4-Chloro-6-iodo-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine

Similarity: 0.77

[ 896722-50-2 ]

6-Chloro-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine

Similarity: 0.75

Related Parent Nucleus of
[ 1987286-78-1 ]

Other Aromatic Heterocycles

[ 189089-90-5 ]

1-Benzenesulfonyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

Similarity: 0.84

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2,4-Dichloro-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine

Similarity: 0.80

[ 252723-17-4 ]

5-Bromo-4-chloro-7-(phenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidine

Similarity: 0.77

[ 479633-70-0 ]

4-Chloro-6-iodo-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine

Similarity: 0.77

[ 896722-50-2 ]

6-Chloro-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine

Similarity: 0.75

Ghs Precautionary Statements

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P391	Collect spillage. Hazardous to the aquatic environment
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
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P304 + P341	IF INHALED: If breathing is difficult, 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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P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
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P401
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P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Num. heavy atoms :	24
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.13
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.69
TPSA :	99.53 Å²

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.15 cm/s

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	3.36
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	2.83
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	2.8

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

Log S (ESOL) :	-4.36
Solubility :	0.0161 mg/ml ; 0.0000439 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.13
Solubility :	0.00272 mg/ml ; 0.00000745 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.2
Solubility :	0.0023 mg/ml ; 0.00000628 mol/l
Class :	Moderately soluble

[ CAS No. 1987286-78-1 ] Ethyl 4-chloro-7-(phenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

Quality Control of [ 1987286-78-1 ]

Related Doc. of [ 1987286-78-1 ]

Product Details of [ 1987286-78-1 ]

Calculated chemistry of [ 1987286-78-1 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1987286-78-1 ]

Technical Information