69-22-7

Basic information

• Product Name: CAFFEINE CITRATED
• Synonyms: caffeinacitrate;caffeinecitrate(1:1);citratedcaffein;citricacid,compd.withcaffeine(1:1);thyl-1h-purine-2,6-dione;1,3,7-TRIMETHYLXANTHINE CITRATE;1,3,7-TRIMETHYL-2,6-DIOXOPURINE CITRATE;GUARANINE CITRATE
• CAS NO: 69-22-7
• Molecular Formula: C14H18N4O9
• Molecular Weight: 386.31
• Product Categories: Amines;Heterocycles;Intermediates & Fine Chemicals;Pharmaceuticals
• Mol File: 69-22-7.mol
• Article Data: 2

Chemical Properties

• Boiling Point: 416.8°C at 760 mmHg
• Flash Point: 205.9°C
• Appearance: /
• Vapor Pressure: 3.72E-07mmHg at 25°C
• Storage Temp.: Refrigerator
• Solubility: DMSO (Slightly), Methanol (Slightly)
• CAS DataBase Reference: CAFFEINE CITRATED(CAS DataBase Reference)
• NIST Chemistry Reference: CAFFEINE CITRATED(69-22-7)
• EPA Substance Registry System: CAFFEINE CITRATED(69-22-7)

Safety Data

• RIDADR: 1544
• HazardClass: 6.1(b)
• PackingGroup: III
• Hazardous Substances Data: 69-22-7(Hazardous Substances Data)

Usage

Uses

Caffeine citrate (Cafcit) is a citrate salt of Caffeine, sometimes used in medical treatment, including short-term treatment of apnea of prematurity (lack of breathing in premature infants). Caffeine citrate functions in much the same capacity as does caffeine, but takes effect more quickly; its speed of dissociation is faster than that of Caffeine. Caffeine citrate is typically only used to treat severe migraines.

InChI:InChI=1/C8H10N4O2.C6H8O7/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4H,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

Upstream product

• 58-08-2 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione 
• 77-92-9 citric acid 

Relevant articles and documents

Testing the limits of NMR crystallography: The case of caffeine-citric acid hydrate

The crystal structure of a new 1:2 caffeine-citric acid hydrate cocrystal is presented. The caffeine molecules are disordered over two positions, with the nature of the disorder confirmed to be static by 13C solid-state NMR. NMR linewidths in statically disordered systems reflect the distribution of local chemical environments, and this study investigates whether the disorder contribution to 13C linewidths can be predicted computationally. The limits of NMR crystallography calculations using density functional theory are tested by investigating how geometry optimisation conditions affect calculated NMR parameters. Careful optimisation is shown to reduce differences between 13C constants of symmetry-related sites to about 0.1 ppm. This is just sufficient to observe a correlation between calculated and experimental linewidths, and also show that systematic errors associated with geometry optimisation do not compromise other applications of "NMR crystallography". In addition, the unit cell enthalpies calculated after careful optimisations provide insight into why the disordered structure is adopted.