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[ CAS No. 79025-26-6 ] {[proInfo.proName]}

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Chemical Structure| 79025-26-6

Chemical Structure| 79025-26-6

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Quality Control of [ 79025-26-6 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 79025-26-6 ]

CAS No. :	79025-26-6	MDL No. :	MFCD24626483
Formula :	C₉H₁₀ClNO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FDBZAKKAQHQRLI-UHFFFAOYSA-N
M.W :	215.63	Pubchem ID :	12920001
Synonyms :

Calculated chemistry of [ 79025-26-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.63
TPSA :	61.55 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	1.73
Log Po/w (MLOGP) :	1.63
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.423 mg/ml ; 0.00196 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.146 mg/ml ; 0.000679 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.294 mg/ml ; 0.00136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Safety of [ 79025-26-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 79025-26-6 ]

* 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.

Upstream synthesis route of [ 79025-26-6 ]
Downstream synthetic route of [ 79025-26-6 ]

[ 79025-26-6 ] Synthesis Path-Upstream 1~1

1
[ 50413-30-4 ]
[ 79025-82-4 ]
[ 79025-26-6 ]

Reference： [1] Patent: US4287341, 1981, A,

[ 79025-26-6 ] Synthesis Path-Downstream 1~29

1
[ 245743-63-9 ]
[ 79025-26-6 ]

Reference： [1]Journal of Materials Chemistry,1999,vol. 9,p. 1679 - 1686

2
[ 79025-26-6 ]
[ 211172-73-5 ]

Reference： [1]Journal of Materials Chemistry,1999,vol. 9,p. 1679 - 1686

3
[ 204254-70-6 ]
[ 79025-26-6 ]

Reference： [1]Journal of Materials Chemistry,1999,vol. 9,p. 1679 - 1686

4
[ 130017-52-6 ]
[ 79025-26-6 ]

Reference： [1]Journal of Materials Chemistry,1999,vol. 9,p. 1679 - 1686

5
[ 79025-26-6 ]
[ 245743-64-0 ]

Reference： [1]Journal of Materials Chemistry,1999,vol. 9,p. 1679 - 1686

6
[ 79025-26-6 ]
5-chloro-6-(1-methyl-heptyloxy)-benzo[<i>b</i>]thiophen-3-one [ No CAS ]

Reference： [1]Journal of Materials Chemistry,1999,vol. 9,p. 1679 - 1686

7
[ 79025-26-6 ]
[ 719282-34-5 ]

Reference： [1]Journal of Materials Chemistry,1999,vol. 9,p. 1679 - 1686

8
[ 79025-26-6 ]
5-chloro-2-fluoro-4-(2-octyloxy)benzoate [ No CAS ]

Reference： [1]Journal of Materials Chemistry,1999,vol. 9,p. 1679 - 1686

9
[ 79025-26-6 ]
[ 211172-74-6 ]

Reference： [1]Journal of Materials Chemistry,1999,vol. 9,p. 1679 - 1686

10
[ 79025-26-6 ]
methyl 5-chloro-3-hydroxy-6-(2-octyloxy)-1-benzothiophene-2-carboxylate [ No CAS ]

Reference： [1]Journal of Materials Chemistry,1999,vol. 9,p. 1679 - 1686

11
[ 79025-26-6 ]
[ 211172-75-7 ]

Reference： [1]Journal of Materials Chemistry,1999,vol. 9,p. 1679 - 1686

12
[ 79025-26-6 ]
(+/-)-5,5'-dichloro-6,6'-bis(2-octyloxy)-2,2',3,3'-tetrahydro-[Δ^2,2'-bi-1-benzothiophene]-3,3'-dione [ No CAS ]

Reference： [1]Journal of Materials Chemistry,1999,vol. 9,p. 1679 - 1686

13
[ 79025-26-6 ]
(R,R)-5,5'-dichloro-6,6'-bis(2-octyloxy)-2,2',3,3'-tetrahydro-[Δ^2,2'-bi-1-benzothiophene]-3,3'-dione [ No CAS ]

Reference： [1]Journal of Materials Chemistry,1999,vol. 9,p. 1679 - 1686

14
[ 74127-07-4 ]
[ 79025-26-6 ]

Reference： [1]Journal of Materials Chemistry,1999,vol. 9,p. 1679 - 1686

15
[ 50413-30-4 ]
[ 79025-82-4 ]
[ 79025-26-6 ]

Yield	Reaction Conditions	Operation in experiment
64%	With sulfuryl dichloride;	ii. 5-chloro-4-methoxyanthranilic acid (IXc, R=CH3) Treatment of methyl-4-methoxyanthranilate with sulfuryl chloride as described above afforded methyl-4-methoxy-5-chloroanthranilate, M.P., 197-200 C. in 90% yield. Saponification of methyl-4-methoxy-5-chloro anthranilate yielded 5-chloro-4-methoxyanthranilic acid in 64% yield, M.P., 210-3 C. Analysis, Percent Calc'd for C8 H8 ClNO3; C, 47.66; H, 4.00; N, 6.95 Found: C, 48.00; H, 4.11; N, 6.94.

Reference： [1]Patent: US4287341,1981,A

16
[ 50413-30-4 ]
[ 79025-26-6 ]

Yield	Reaction Conditions	Operation in experiment
61%	With sulfuryl dichloride; In chloroform; for 4h;Cooling with ice; Reflux;	To a solution of compound 1 (50 g, 276 mmol) in CHCb (600 mL) was added SO2CI2 (26 mL, 331 mmol) in an ice bath and stirred at reflux for 4 hours. The reaction mixture was concentrated to afford the crude product, which was purified by trituration with PE/EA = 1 : 1 (200 mL) to get desired product as white solid (36 g, 61% yield). 1H MR (400 MHz, DMSO-d6) delta: 7.64 (IH, s), 6.48 (IH, s), 3.81 (3H, s), 3.75 (3H, s).

Reference： [1]Patent: WO2019/55528,2019,A1 .Location in patent: Paragraph 0078; 0079

17
[ 79025-26-6 ]
[ 79025-82-4 ]

Yield	Reaction Conditions	Operation in experiment
90%	With water; sodium hydroxide; at 20.0℃;	A mixture of compound 2 (26 g, 167 mmol) in a solution of NaOH (13.4 g, 0.334 mmol) in water (400 mL) was stirred at r.t. overnight, after which time complete reaction was observed by TLC. The reaction was acidified with 2N HCl and filtered, washed with water, and dried to provide the desired product as a white solid (30 g, 90% yield). NMR (400 MHz, DMSO-d6) delta: 7 62 (IH, s), 6.44 (IH, s), 3.80 (3H, s).

Reference： [1]Patent: WO2019/55528,2019,A1 .Location in patent: Paragraph 0080

18
[ 79025-26-6 ]
6-chloro-3-(2,4-dichloro-5-methoxyphenyl)-2-mercapto-7-methoxyquinazolin-4(3H)-one [ No CAS ]

Reference： [1]Patent: WO2019/55528,2019,A1

19
[ 79025-26-6 ]
6-chloro-3-(2,4-dichloro-5-methoxyphenyl)-2-mercapto-7-methoxy-8-vinylquinazolin-4(3H)-one [ No CAS ]

Reference： [1]Patent: WO2020/176652,2020,A1

20
[ 79025-26-6 ]
6-chloro-8-cyclopropyl-3-(2,4-dichloro-5-methoxyphenyl)-2-mercapto-7-methoxyquinazolin-4(3H)-one [ No CAS ]

Reference： [1]Patent: WO2020/176652,2020,A1

21
[ 79025-26-6 ]
6-chloro-3-(2-chloro-4,5-dimethoxyphenyl)-2-mercapto-7-methoxyquinazolin-4(3H)-one [ No CAS ]

Reference： [1]Patent: WO2020/176652,2020,A1

22
[ 79025-26-6 ]
6-chloro-3-(2-chloro-4-fluoro-5-methoxyphenyl)-2-mercapto-7-methoxyquinazolin-4(3H)-one [ No CAS ]

Reference： [1]Patent: WO2020/176652,2020,A1

23
[ 79025-26-6 ]
6-chloro-3-(4-chloro-2,5-dimethoxyphenyl)-2-mercapto-7-methoxyquinazolin-4(3H)-one [ No CAS ]

Reference： [1]Patent: WO2020/176652,2020,A1

24
[ 79025-26-6 ]
6-chloro-3-(2,4-dichloro-5-fluorophenyl)-2-mercapto-7-methoxyquinazolin-4(3H)-one [ No CAS ]

Reference： [1]Patent: WO2020/176652,2020,A1

25
[ 79025-26-6 ]
C₉H₉ClINO₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
81%	With N-iodo-succinimide; sulfuric acid; In N,N-dimethyl-formamide; at 20.0℃; for 4h;	To a solution of compound 1.7 (3.5 g, 16.23 mmol) in DMF was added H2SO4 at room temperature, followed by portion wise addition of A-iodo succinimide (NIS) at room temperature. After 4h the solution was poured into crushed ice. The precipitated crystals were collected by filtration. The collected crystals were washed with water, and dried under reduced pressure to provide compound 13.1 as light yellow solid (4.5 g, 81% yield). ESI LC- MS: Rt=2.017 min, 341.9[M+1]+.

Reference： [1]Patent: WO2020/176652,2020,A1 .Location in patent: Paragraph 0126; 0127

26
[ 79025-26-6 ]
C₁₂H₁₄ClNO₃ [ No CAS ]

Reference： [1]Patent: WO2020/176652,2020,A1

27
[ 79025-26-6 ]
C₁₁H₁₂ClNO₃ [ No CAS ]

Reference： [1]Patent: WO2020/176652,2020,A1

28
[ 79025-26-6 ]
C₁₁H₁₂ClNO₃ [ No CAS ]

Reference： [1]Patent: WO2020/176652,2020,A1

29
[ 79025-26-6 ]
C₁₀H₁₀ClNO₃ [ No CAS ]

Reference： [1]Patent: WO2020/176652,2020,A1

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Isomers

Technical Information

• 1,4-Addition of an Amine to a Conjugated Enone • 1,4-Addition of an Amine to a Conjugated Enone • Acetal Formation • Acid-Catalyzed α -Halogenation of Ketones • Acidity of Phenols • Acyl Group Substitution • Addition of a Hydrogen Halide to an Internal Alkyne • Alcohols Convert Acyl Chlorides into Esters • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • Alcohols React with PX3 • Alcoholysis of Anhydrides • Alkyl Halide Occurrence • Alkylation of an Alkynyl Anion • Amides Can Be Converted into Aldehydes • Amine Synthesis from Nitriles • Amine Synthesis from Nitriles • Amines Convert Acyl Chlorides into Amides • Amines Convert Esters into Amides • An Alkane are Prepared from an Haloalkane • Azide Reduction by LiAlH4 • Azide Reduction by LiAlH4 • Basicity of Amines • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blanc Chloromethylation • Bouveault-Blanc Reduction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Catalytic Hydrogenation • Chan-Lam Coupling Reaction • Chichibabin Reaction • Chloroalkane Synthesis with SOCI2 • Claisen Condensations Produce β-Dicarbonyl Compounds • Claisen Condensations Produce β-Dicarbonyl Compounds • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Complex Metal Hydride Reductions • Conjugate Additions of p-Benzoquinones • Conversion of Amino with Nitro • Convert Esters into Aldehydes Using a Milder Reducing Agent • Convert Haloalkanes into Alcohols by SN2 • Decarboxylation of 3-Ketoacids Yields Ketones • Decomposition of Arenediazonium Salts to Give Phenols • Deprotection of Cbz-Amino Acids • Deprotonation of Methylbenzene • Diazo Coupling • Diazotization Reaction • DIBAL Attack Nitriles to Give Ketones • Directing Electron-Donating Effects of Alkyl • Electrophilic Chloromethylation of Polystyrene • Electrophilic Substitution of the Phenol Aromatic Ring • Enamine Formation • Ester Cleavage • Ester Hydrolysis • Esters Are Reduced by LiAlH4 to Give Alcohols • Esters Hydrolyze to Carboxylic Acids and Alcohols • Ether Synthesis by Oxymercuration-Demercuration • Etherification Reaction of Phenolic Hydroxyl Group • Ethers Synthesis from Alcohols with Strong Acids • Formation of an Amide from an Amine and a Carboxylic Acid • Formation of an Amide from an Amine and a Carboxylic Acid • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation of Benzene with Haloalkanes • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Grignard Reagents Transform Esters into Alcohols • Grignard Reagents Transform Esters into Alcohols • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogenation of Alkenes • Halogenation of Benzene • Halogenation of Phenols • Hantzsch Pyridine Synthesis • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hiyama Cross-Coupling Reaction • Hofmann Elimination • Hofmann Rearrangement • Hydride Reductions • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Hydrolysis of Imines to Aldehydes and Ketones • Imine Formation from Amines and Aldehydes or Ketones • Ketones Undergo Mixed Claisen Reactions to Form β-Dicarbonyl Compounds • Kinetics of Alkyl Halides • Kolbe-Schmitt Reaction • Kumada Cross-Coupling Reaction • Leuckart-Wallach Reaction • Mannich Reaction • Methylation of Ammonia • Methylation of Ammonia • Nitration of Benzene • Nitrosation of Amines • Nomenclature of Ethers • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Oxidation of Phenols • Pechmann Coumarin Synthesis • Peptide Bond Formation with DCC • Petasis Reaction • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Preparation of Ethers • Preparation of LDA • Primary Ether Cleavage with Strong Nucleophilic Acids • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Dihalides • Reactions of Ethers • Reactions with Organometallic Reagents • Reduction of an Amide to an Amine • Reduction of an Amide to an Amine • Reduction of an Ester to an Alcohol • Reduction of an Ester to an Aldehyde • Reductive Amination • Reductive Amination • Reductive Removal of a Diazonium Group • Reimer-Tiemann Reaction • Reverse Sulfonation——Hydrolysis • Ring Opening of Azacyclopropanes • Ring Opening of Azacyclopropanes • Ring Opening of Oxacyclobutanes • Ring Opening of Oxacyclopropane • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Vilsmeier Reagent • Stille Coupling • Strecker Synthesis • Substitution and Elimination Reactions of Alkyl Halides • Sulfonation of Benzene • Suzuki Coupling • Synthesis of 2-Amino Nitriles • Synthesis of Alcohols from Tertiary Ethers • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Cycloaddition of Dienes to Alkenes Gives Cyclohexenes • The Nitro Group Conver to the Amino Function • The Nucleophilic Opening of Oxacyclopropanes • Transesterification • Ugi Reaction • Vilsmeier-Haack Reaction

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Code	Phrase
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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
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P233	Keep container tightly closed.
P234	Keep only in original container.
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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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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.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Ghs Hazard Statements

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
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
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
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
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

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