Caffeine citrate

Base Information

• Chemical Name: Caffeine citrate
• CAS No.: 69-22-7
• Deprecated CAS: 2406-91-9,8003-10-9
• Molecular Formula: C14H18N4O9
• Molecular Weight: 386.31
• European Community (EC) Number: 614-938-9
• NSC Number: 63248
• UNII: U26EO4675Q
• DSSTox Substance ID: DTXSID5046938
• Wikipedia: Caffeine_citrate
• Wikidata: Q2974480
• NCI Thesaurus Code: C1033
• RXCUI: 20033
• ChEMBL ID: CHEMBL1200569
• Mol file: 69-22-7.mol

Synonyms:Cafcit;caffeine citrate

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Chemical Property of Caffeine citrate

Chemical Property:

• Vapor Pressure: 3.72E-07mmHg at 25°C
• Boiling Point: 416.8°C at 760 mmHg
• Flash Point: 205.9°C
• PSA: 193.95000
• LogP: -2.27780
• Storage Temp.: Refrigerator
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 386.10737816
• Heavy Atom Count: 27
• Complexity: 520

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
• Recent ClinicalTrials: PK and Safety of Caffeine in Neonates With Hypoxic Ischemic Encephalopathy Receiving Therapeutic Hypothermia
• Recent EU Clinical Trials: The effect of additional pre-extubational loading dose of caffeine-citrate
• 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.

Technology Process of Caffeine citrate

There total 1 articles about Caffeine citrate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione (58-08-2,138455-22-8,95789-13-2) + citric acid (77-92-9,906507-37-7) → caffeine citrate (69-22-7,2406-91-9,8003-10-9)

Guidance literature:

In chloroform; at 20 ℃; for 22h;

DOI:10.1248/cpb.c14-00480

upstream raw materials:

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

citric acid

Refernces

• 1、 Mukaida, Makoto,Sugano, Kiyohiko,Terada, Katsuhide. "Stability order of caffeine co-crystals determined by co-crystal former exchange reaction and its application for the validation of in Silico models". . p. 18 - 24. Retrieved 2015/01/30.