[ CAS No. 875515-76-7 ] {[proInfo.proName]}

Name: 875515-76-7|4-Chlorothieno[3,2-d]pyrimidine-6-carboxylic acid|95%
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SKU: A604142
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3d Animation Molecule Structure of 875515-76-7

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Quality Control of [ 875515-76-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 875515-76-7 ]

SDS Specification

Alternatived Products of [ 875515-76-7 ]

Product Details of [ 875515-76-7 ]

CAS No. :	875515-76-7	MDL No. :	MFCD11846188
Formula :	C₇H₃ClN₂O₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	APAYWGOJUNTPCI-UHFFFAOYSA-N
M.W :	214.63	Pubchem ID :	22603621
Synonyms :

Calculated chemistry of [ 875515-76-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.38
TPSA :	91.32 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	1.81

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.236 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (Ali) :	-3.68
Solubility :	0.0449 mg/ml ; 0.000209 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.547 mg/ml ; 0.00255 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

Safety of [ 875515-76-7 ]

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 [ 875515-76-7 ]

* 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 [ 875515-76-7 ]
Downstream synthetic route of [ 875515-76-7 ]

[ 875515-76-7 ] Synthesis Path-Upstream 1~1

1
[ 124-38-9 ]
[ 16269-66-2 ]
[ 875515-76-7 ]

Yield	Reaction Conditions	Operation in experiment
83%	Stage #1: With 2,2,6,6-tetramethyl-piperidine; n-butyllithium In tetrahydrofuran; hexane at -78℃; for 1.5 h; Stage #2: at 20℃; for 2 h;	To a stirring solution of 2,2,6,6-tetramethylpiperidine (1.484 mL, 8.79 mmol) inanhydrous THF (15 mL) at 0 °C under nitrogen was added 2.5 M BuLi in hexanes (3.52mL, 8.79 mmol) dropwise. The reaction mixture was stirred at 0 °C for 30 minutes, thenthe mixture was added to a solution of 4-chlorothieno[3,2-d]pyrimidine (Compound 12;1.00 g, 5.86 mmol) in anhydrous THF (15 mL) at -78°C dropwise over a period of 30minutes. The reaction was stirred at -78 °C for 1 hour, and then dry ice (2.58 g, 58.6mmol) was added to the reaction. The reaction was allowed to warm up to roomtemperature over a period of 2 hours. The reaction was diluted with EtOAc (100 mL) and washed with 0.1 M HC1. The organic layer was dried over MgSO4 and evaporated to dryness to obtain 4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid (Compound 13; 1.1 g, 83percent). MS (ESI) calcd for C7H3C1N2025: 213.96; found: 215.0 [M+H].

Reference： [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 9, p. 3666 - 3679
[2] Patent: WO2014/138562, 2014, A1, . Location in patent: Page/Page column 63

[ 875515-76-7 ] Synthesis Path-Downstream 1~3

1
[ 124-38-9 ]
[ 16269-66-2 ]
[ 875515-76-7 ]

Yield	Reaction Conditions	Operation in experiment
83%		To a stirring solution of 2,2,6,6-tetramethylpiperidine (1.484 mL, 8.79 mmol) inanhydrous THF (15 mL) at 0 C under nitrogen was added 2.5 M BuLi in hexanes (3.52mL, 8.79 mmol) dropwise. The reaction mixture was stirred at 0 C for 30 minutes, thenthe mixture was added to a solution of <strong>[16269-66-2]4-chlorothieno[3,2-d]pyrimidine</strong> (Compound 12;1.00 g, 5.86 mmol) in anhydrous THF (15 mL) at -78C dropwise over a period of 30minutes. The reaction was stirred at -78 C for 1 hour, and then dry ice (2.58 g, 58.6mmol) was added to the reaction. The reaction was allowed to warm up to roomtemperature over a period of 2 hours. The reaction was diluted with EtOAc (100 mL) and washed with 0.1 M HC1. The organic layer was dried over MgSO4 and evaporated to dryness to obtain <strong>[16269-66-2]4-chlorothieno[3,2-d]pyrimidine</strong>-6-carboxylic acid (Compound 13; 1.1 g, 83%). MS (ESI) calcd for C7H3C1N2025: 213.96; found: 215.0 [M+H].

Reference： [1]Journal of Medicinal Chemistry,2013,vol. 56,p. 3666 - 3679
[2]Patent: WO2014/138562,2014,A1 .Location in patent: Page/Page column 63

2
[ 875515-76-7 ]
[ 1431411-18-5 ]

Yield	Reaction Conditions	Operation in experiment
52%	Stage #1: 4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 0 - 60℃; for 3.66667h; Stage #2: With ammonia In 1,4-dioxane at 0℃; for 0.666667h;	7.2 Step 2. Synthesis of 4-chiorothieno [3,2-dj pyrimidine-6-carboxamide (Compound 14): To a solution of oxalyl chloride (4.17 mL, 47 mmol) in anhydrous dichloromethane (50 mL) at 0 °C under nitrogen was added DMF (0.8 mL). The solution was stirred at 0 °C for30 minutes, and then a suspension of 4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid (13; 5.04 g, 23.5 mmol) in dichloromethane (50 mL) was added dropwise over 10 minutes at 0 °C. The reaction mixture was heated to 60 °C for 3.5 hours and concentrated to dryness. The crude acid chloride was dissolved in dioxane (80 mL) and 182 mL (91 mmol) of a solution of 0.5 M ammonia in dioxane was added dropwise over 10 mm at 0°C. The reaction mixture was stirred at 0 °C for 30 mi warmed to room temperature, diluted with water (150 mL) and extracted with CH2C12 (3x). The combined organic layers were washed with water (2x), dilute aq. NaHCO3, brine and concentrated to dryness. The product was recrystallized from CH3CN to obtain 4-chlorothieno[3,2-d]pyrimidine-6- carboxamide (Compound 14; 0.842 g). The mother liquor was concentrated to obtain asecond crop (Compound 14; 1.499 g) and a third crop (Compound 14; 0.259 g) of 4- chlorothieno[3,2-d]pyrimidine-6-carboxamidefor a total of 2.6 g (52%) of Compound 14. MS (ESI) calcd for C7H4C1N3OS: 212.98; found: 214.0 [M+H].
	Multi-step reaction with 2 steps 1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 3.5 h / 0 °C / Inert atmosphere; Reflux 2: ammonia / 1,4-dioxane / 0.67 h / 0 °C

Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2014/138562, 2014, A1 Location in patent: Page/Page column 64
[2]Disch, Jeremy S.; Evindar, Ghotas; Chiu, Cynthia H.; Blum, Charles A.; Dai, Han; Jin, Lei; Schuman, Eli; Lind, Kenneth E.; Belyanskaya, Svetlana L.; Deng, Jianghe; Coppo, Frank; Aquilani, Leah; Graybill, Todd L.; Cuozzo, John W.; Lavu, Siva; Mao, Cheney; Vlasuk, George P.; Perni, Robert B. [Journal of Medicinal Chemistry, 2013, vol. 56, # 9, p. 3666 - 3679]

3
[ 875515-76-7 ]
[ 1213552-98-7 ]
[ 2488625-46-1 ]

Yield	Reaction Conditions	Operation in experiment
11%	With N-ethyl-N,N-diisopropylamine In <i>tert</i>-butyl alcohol at 100℃; for 16h; Sealed tube;	31.1 Step 1. To a mixture of 4-chlorothieno[3,2-ri]pyrimidine-6-carboxylic acid (200 mg, 0.93 mmol) in /-BuOH (4 mL) was added 3-\|( 1 R)- 1 -ami noethyl \|-5-(tririuoromethyl (aniline (228 mg, 1.12 mmol) and DIPEA (1.62 mL, 9.32 mmol). The mixture was heated to 100 °C and stirred for 16 h in a crimped vial. The solvent was concentrated under reduced pressure and the residue was purified by prep-HPLC to give 4-[[(li?)-l-[3-amino-5- (trifluoromethyl (phenyl \|ethyl \|amino \|thieno\|3.2-6/\|pyrimidine-6-carboylic acid (40 mg, 11% yield). LCMS (ESI): m/z: [M+H] calculated for C16H14F3N4O2S: 383.1; found 383.1.

Reference： [1]Current Patent Assignee: REVOLUTION MEDICINES INC - WO2020/180768, 2020, A1 Location in patent: Paragraph 00312

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Technical Information

• Acid-Catalyzed α -Halogenation of Ketones • Acids Combine with Acyl Halides to Produce Anhydrides • Acyl Chloride Hydrolysis • Addition of a Hydrogen Halide to an Internal Alkyne • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • Alkyl Halide Occurrence • Alkylation of an Alkynyl Anion • Amide Hydrolysis • Amide Hydrolysis • An Alkane are Prepared from an Haloalkane • Anhydride Hydrolysis • Arndt-Eistert Homologation • Carbonation of Organometallics • Carboxylate Salt Formation • Carboxylic Acids React with Alcohols to Form Esters • Chloroalkane Synthesis with SOCI2 • Convert Haloalkanes into Alcohols by SN2 • Decarboxylation of Substituted Propanedioic • Deprotection of Cbz-Amino Acids • Esters Hydrolyze to Carboxylic Acids and Alcohols • 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 Haloalkanes • General Reactivity • Grignard Reaction • Halogenation of Alkenes • Hiyama Cross-Coupling Reaction • Hunsdiecker-Borodin Reaction • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Methylation of Ammonia • Nitriles Hydrolyze to Carboxylic Acids • Oxidation of Aldehydes Furnishes Carboxylic Acids • Oxidation of Primary Alcohols Furnishes Carboxylic Acids • Passerini Reaction • Peptide Bond Formation with DCC • Periodic Acid Degradation of Sugars • Preparation of Amines • Preparation of Carboxylic Acids • Pyrroles, Furans, and Thiophenes are Prepared from γ-Dicarbonyl Compounds • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Carboxylic Acids • Reduction of Carboxylic Acids by LiAlH4 • Reduction of Carboxylic Acids by Lithium Aluminum Hydride • Reduction of Carboxylic Acids by Lithium Aluminum Hydride • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • The Conversion of Carboxylic Acids into Acyl Halides • Ugi Reaction

Historical Records

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[ 875515-76-7 ]

Chlorides

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Carboxylic Acids

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[ 875515-76-7 ]

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Ethyl 4-chlorothieno[3,2-d]pyrimidine-6-carboxylate

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H200	Unstable explosive
H201	Explosive; mass explosion hazard
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
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H242	Heating may cause a fire
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H260	In contact with water releases flammable gases which may ignite spontaneously
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H311	Toxic in contact with skin
H312	Harmful in contact with skin
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H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
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H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
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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

[ CAS No. 875515-76-7 ] {[proInfo.proName]}

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Calculated chemistry of [ 875515-76-7 ] Expand+

Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 875515-76-7 ]

Application In Synthesis of [ 875515-76-7 ]

[ 875515-76-7 ] Synthesis Path-Upstream 1~1

[ 875515-76-7 ] Synthesis Path-Downstream 1~3

Technical Information

Related Functional Groups of [ 875515-76-7 ]

Chlorides

Carboxylic Acids

Related Parent Nucleus of [ 875515-76-7 ]

Other Aromatic Heterocycles

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[ 875515-76-7 ]

Related Parent Nucleus of
[ 875515-76-7 ]