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Theophylline-7-acetic acid

Theophylline-7-acetic acid structure

CAS No.: 652-37-9

Chemical Name:: Theophylline-7-acetic acid

Synonyms: ACEFYLLINE;CAFFEINE CARBOXYLIC ACID;acephylline;AKOS BBS-00003810;Theophylline-7-aceti;acetyloxytheophylline;N-7-Theophyllineacetic;LABOTEST-BB LT00053164;THEOPHYLLINEACETIC ACID;THEOPHYLINE ACETIC ACID

CBNumber:: CB4295321

Molecular Formula:: C9H10N4O4

Molecular Weight:: 238.2

MDL Number:: MFCD00022832

MOL File:: 652-37-9.mol

MSDS File:: SDS

Last updated:2025-08-29 11:36:03

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Theophylline-7-acetic acid Properties

Melting point	270-272 °C
Boiling point	269-271 C
Density	1?+-.0.1 g/cm3(Predicted)
storage temp.	Inert atmosphere,Room Temperature
solubility	DMSO (Slightly)
form	Solid
pka	3.72±0.10(Predicted)
color	White
Merck	14,24
BRN	279221
LogP	-0.490 (est)
CAS DataBase Reference	652-37-9(CAS DataBase Reference)
EWG's Food Scores	1
FDA UNII	M494UE2YEP

SAFETY

Risk and Safety Statements

Symbol(GHS)

GHS07

Signal word

Warning

Hazard statements

H315-H319-H335

Precautionary statements

P302+P352-P305+P351+P338

Hazard Codes

Risk Statements

36/37/38

Safety Statements

26-36

WGK Germany

RTECS

UO7451300

HS Code

2939.59.0000

NFPA 704

	1
2		1

Theophylline-7-acetic acid price More Price(35)

Manufacturer	Product number	Product description	CAS number	Packaging	Price	Updated	Buy
Sigma-Aldrich	S410152	THEOPHYLLINE-7-ACETIC ACID Aldrich^CPR	652-37-9	1 unit	$185	2025-07-31	Buy
Sigma-Aldrich	S410152	THEOPHYLLINE-7-ACETIC ACID Aldrich	652-37-9	1g	$179	2024-03-01	Buy
Sigma-Aldrich	88310	Theophylline-7-acetic acid ≥99.0% (T)	652-37-9	100g	$71.1	2022-05-15	Buy
TCI Chemical	T2941	Theophylline-7-acetic Acid >98.0%(HPLC)(T)	652-37-9	25g	$30	2025-07-31	Buy
Usbiological	021694	Theophylline-7-acetic Acid	652-37-9	10g	$389	2021-12-16	Buy

Product number	Packaging	Price	Buy
S410152	1 unit	$185	Buy
S410152	1g	$179	Buy
88310	100g	$71.1	Buy
T2941	25g	$30	Buy
021694	10g	$389	Buy

Theophylline-7-acetic acid Chemical Properties,Uses,Production

Chemical Properties

White Solid

Uses

Bronchospasm;Adenosine receptor antagonist

Definition

ChEBI: 2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetic acid is an oxopurine.

Synthesis

7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, ethyl ester

7029-96-1

652-37-9

General method: LiOH-H2O (1.5 eq.) was added in batches to a stirred solution of ester compounds 2a-2b (1.0 eq.) dissolved in THF (10 v/v) and H2O (10 v/v) at room temperature, and the reaction mixture was stirred continuously for 2 hr. The reaction progress was monitored by TLC. Upon completion of the reaction, THF was removed by concentration under reduced pressure, acidified to acidity with aqueous KHSO4, and subsequently extracted with a solvent mixture of 5% methanol and dichloromethane. The organic phases were combined, dried with anhydrous Na2SO4, filtered and concentrated under reduced pressure to give the target solid products 3a-3b. 4.2.3 Synthesis of 2-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetic acid (3a): compound 2a (5 g, 18.78 mmol) was dissolved in 100 mL of THF:H2O (1:1) mixed solvent, LiOH-H2O (1.18 g, 28.18 mmol) was added, and the product was extracted as described in the The above general method was operated to give the white solid product 3a (4.1 g, 91% yield).1H NMR (400 MHz, DMSO-d6) δ: 13.27 (brs, 1H), 8.04 (s, 1H), 5.07 (s, 2H), 3.44 (s, 3H), 3.20 (s, 3H); m/z (ES)+: 239.04 [M +H]+.

References

[1] European Journal of Medicinal Chemistry, 2016, vol. 123, p. 379 - 396
[2] MedChemComm, 2017, vol. 8, # 1, p. 176 - 183
[3] Ricerca Scientifica, 1952, vol. 22, p. 1596,1599
[4] Journal of Medicinal Chemistry, 1999, vol. 42, # 14, p. 2527 - 2534
[5] Heterocyclic Communications, 2015, vol. 21, # 1, p. 13 - 18

Theophylline-7-acetic acid Preparation Products And Raw materials

Raw materials

6-amino-5-formamido-1,3-dimethyluracil 7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, ethyl ester Sodium chloroacetate Water Lithium hydroxide monohydrate

Tetrahydrofuran

1of2

Preparation Products

2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetic acid 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetyl chloride methyl (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetate

Theophylline-7-acetic acid Suppliers

Global( 204)Suppliers

Supplier	Tel	Email	Country	ProdList	Advantage
career henan chemical co	+86-0371-86658258 +8613203830695	sales@coreychem.com	China	29855	58
Hubei Jusheng Technology Co.,Ltd.	18871490254	linda@hubeijusheng.com	CHINA	28172	58
CONIER CHEM AND PHARMA LIMITED	+8618523575427	sales@conier.com	China	49730	58
SIMAGCHEM CORP	+86-5922680277 +86-13806087780	sale@simagchem.com	China	17346	58
TargetMol Chemicals Inc.	+1-781-999-5354; +17819995354	marketing@targetmol.com	United States	32430	58
Hefei TNJ Chemical Industry Co.,Ltd.	+86-0551-65418671 +8618949823763	sales@tnjchem.com	China	34563	58
AFINE CHEMICALS LIMITED	+86-0571-85134551	sales@afinechem.com	China	15172	58
Dayang Chem (Hangzhou) Co.,Ltd.	+86-0571-88938639 +8617705817739	info@dycnchem.com	China	52846	58
Labnetwork lnc.	+86-27-50766799 +8618062016861	contact@labnetwork.com	China	19987	58
Alfa Chemistry	+1-5166625404;	Info@alfa-chemistry.com	United States	20405	58

Supplier	Advantage
career henan chemical co	58
Hubei Jusheng Technology Co.,Ltd.	58
CONIER CHEM AND PHARMA LIMITED	58
SIMAGCHEM CORP	58
TargetMol Chemicals Inc.	58
Hefei TNJ Chemical Industry Co.,Ltd.	58
AFINE CHEMICALS LIMITED	58
Dayang Chem (Hangzhou) Co.,Ltd.	58
Labnetwork lnc.	58
Alfa Chemistry	58

View Lastest Price from Theophylline-7-acetic acid manufacturers

Update time	Product	Price	Min. Order	Purity	Supply Ability	Manufacturer
2025-08-29	Acefylline 652-37-9	US $50.00 / mg		99.95%	10g	TargetMol Chemicals Inc.
2025-07-25	Theophylline-7-acetic acid 652-37-9	US $0.00-0.00 / KG	1KG	98.0%	10000KGS	Shaanxi Dideu New Materials Co. Ltd
2019-09-17	Theophylline-7-acetic acid 652-37-9	US $7.00 / g	1g	99%	JD 01	Career Henan Chemical Co

Acefylline
652-37-9
US $50.00 / mg
99.95%
TargetMol Chemicals Inc.

Theophylline-7-acetic acid
652-37-9
US $0.00-0.00 / KG
98.0%
Shaanxi Dideu New Materials Co. Ltd

Theophylline-7-acetic acid
652-37-9
US $7.00 / g
99%
Career Henan Chemical Co

Theophylline-7-acetic acid Spectrum

Theophylline-7-acetic acid(652-37-9)¹HNMR

652-37-9(Theophylline-7-acetic acid)Related Search:

Theophylline N,N-Dimethylformamide DIOXOPROMETHAZINE HCL Selenium dioxide Dimethyl sulfoxide

Dimethyl fumarate Ethyl acetate Trichloroacetic acid Glycine Dimethyl sulfate

ETHANE Dimethyl carbonate Aminophylline Ethyl 2-(Chlorosulfonyl)acetate Acetic acid

Trifluoroacetic acid Dimethyl ether 1,4-Dioxane

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THEOPHYLLINE-7-ACETIC ACID THEOPHYLLINEACETIC ACID (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid 7H-Purine-7-aceticacid, 1,2,3,6-tetrahydro-1,3-diMethyl-2,6-dioxo- 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-purine-7-aceticaci 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-aceticacid 7-(carboxymethyl)theophylline 7-theophyllinylaceticacid acephylline 1,2,3,6-Tetrahydro-1,3-diMethyl-2,6-dioxo-7H-purine-7-acetic Acid N-7-Theophyllineacetic 2-(1,3-DiMethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetic acid 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxop... 2-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetic acid, (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)acetic acid Theophylline-ethylenediamine Impurity 8 2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetate acidetheophylline-ethanoique-7 AKOS BBS-00003810 7-THEOPHYLLINE ACETIC ACID ACEFYLLINE (1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-PURIN-7-YL)-ACETIC ACID 1,3-DIMETHYLXANTHINE-7-ACETIC ACID LABOTEST-BB LT00053164 theophyllin-7-ylacetic acid 7-Theophyline Acetic Acid CAFFEINE CARBOXYLIC ACID Carboxymethyltheophylline THEOPHYLINE ACETIC ACID Theophylline-7-aceticacid,98% ACEFYLLINE (THEOPHYLLINE-7-ACETIC ACID) Theophyllineacetic acid, 98+% 7-Theophyline Acetic Acid(Acephylline) 2-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetic acid 2-(p-Chlorphenoxy)-2-methylpropyl 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetate 7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo- (9ci) 7-Theophyllinessigsaeure 7-Theophyllinylessigsaeure 837-27-4 (Hydrochloride salt) Theophylline-7-aceti acetyloxytheophylline 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid Acefylline, 10 mM in DMSO 652-37-9 C9HN4O4 C9H1N4O4 CARBOXYLIC ACID Building Blocks Heterocyclic Building Blocks Purines Pharmaceuticals Organic acids Bases & Related Reagents Heterocycles Intermediates & Fine Chemicals Nucleotides