CAS Number652-37-9
SynonymsEINECS 211-490-2; MFCD00022832; 7-Theophyllinylacetic acid; 7-Theophyllineacetic acid; Acefylline; 1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetic Acid; 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid; Carboxymethyltheophylline; acetyloxytheophylline; theophylline-7-acetic acid; acephylline; 7-(Carboxymethyl)theophylline; (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid
Molecular FormulaC9H10N4O4
Molecular Weight238.2
Purity98.00%
Density1.6±0.1 g/cm3
Boiling Point555.7±56.0 °C at 760 mmHg
Melting Point270-272 °C
AppearanceWhite crystalline solid
Symbol
Signal WordWarning
| Chemical & Physical Properties | |
|---|---|
| CAS Number | 652-37-9 |
| Catalog No. | 2A-9024739 |
| Chinese Name | 茶碱乙酸 |
| Synonyms | EINECS 211-490-2; MFCD00022832; 7-Theophyllinylacetic acid; 7-Theophyllineacetic acid; Acefylline; 1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetic Acid; 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid; Carboxymethyltheophylline; acetyloxytheophylline; theophylline-7-acetic acid; acephylline; 7-(Carboxymethyl)theophylline; (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid |
| Molecular Formula | C9H10N4O4 |
| Molecular Weight | 238.2 |
| Purity | 98.00 |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 555.7±56.0 °C at 760 mmHg |
| Melting Point | 270-272 °C |
| Appearance | White crystalline solid |
| Storage Condition | Store in an airtight container in a cool, dry plac |
| Application | Acefylline is an adenosine receptor antagonist. |
| MDL Number | C9H10N4O4 |
| SMILES | Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O |
| InChI | InChI=1S/C9H10N4O4.Na/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;/h4H,3H2,1-2H3,(H,14,15);/q;+1/p-1 |
| InChI Key | HCYFGRCYSCXKNQ-UHFFFAOYSA-N |
| Hazard Symbols | transportation |
| MSDS | msds/24739_1_652_37_9.pdf |
| Bioactivity | Acefylline is an adenosine receptor antagonist. Related Catalog Signaling Pathways >> GPCR/G Protein >> Adenosine Receptor Research Areas >> Cancer Target adenosine receptor[1] References [1]. Ferretti C, et al. Inhibitory effect of theophylline, theophylline-7-acetic acid, ambroxol and ambroxol-theophylline-7-acetate on rat lung cAMP phosphodiesterase isoenzymes. Int J Tissue React. 1992;14(1):31-6. Chemical & Physical Properties Density 1.6±0.1 g/cm3 Boiling Point 555.7±56.0 °C at 760 mmHg Melting Point 270-272 °C Molecular Formula C9H10N4O4 Molecular Weight 238.200 Flash Point 289.9±31.8 °C Exact Mass 238.070206 PSA 99.12000 LogP -0.49 Vapour Pressure 0.0±1.6 mmHg at 25°C Index of Refraction 1.714 InChIKey HCYFGRCYSCXKNQ-UHFFFAOYSA-N SMILES Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O Storage condition Refrigerator |
| Use of | Acefylline is an adenosine receptor antagonist. Properties Name Theophylline-7-Acetic Acid Synonym More Synonyms Acefylline Biological Activity Description Acefylline is an adenosine receptor antagonist. Related Catalog Signaling Pathways >> GPCR/G Protein >> Adenosine Receptor Research Areas >> Cancer adenosine receptor[1] References [1]. Ferretti C, et al. Inhibitory effect of theophylline, theophylline-7-acetic acid, ambroxol and ambroxol-theophylline-7-acetate on rat lung cAMP phosphodiesterase isoenzymes. Int J Tissue React. 1992;14(1):31-6. Chemical & Physical Properties Molecular Formula C9H10N4O4 Exact Mass 238.070206 PSA 99.12000 LogP -0.49 Index of Refraction 1.714 InChIKey HCYFGRCYSCXKNQ-UHFFFAOYSA-N Storage condition Refrigerator |
| Transport Info | Shipping Name: UN |
| MSDS Transport Info | Module 14. Shipping information 14.1 UN dangerous goods number European Land Transport Dangerous Regulations: -International Maritime Dangerous Regulations: -International Air Transport Dangerous Regulations: - 14.2 United Nations shipping name European Land Transport Dangerous Regulations: Non-dangerous goods IMDG Code: Non-dangerous goods International air transport dangerous goods regulations: non-dangerous goods 14.3 Transport hazard categories European Land Transport Dangerous Regulations: -International Maritime Dangerous Regulations: -International Air Transport Dangerous Regulations: - 14.4 Package group European Land Transport Dangerous Regulations: -International Maritime Dangerous Regulations: -International Air Transport Dangerous Regulations: - 14.5 Environmental hazards European Land Transport Danger Regulations: No International Maritime Danger Regulations International Air Transport Danger Regulations: No Marine pollutants (yes/no): No 14.6 Special reminder to users No data available |
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