WARNING: This product is for research use only, not for human or veterinary use.

MedKoo CAT#: 571235

CAS#: 58-08-2

Description: Caffeine is a methylxanthine naturally occurring in some beverages and also used as a pharmacological agent. Caffeine's most notable pharmacological effect is as a central nervous system stimulant, increasing alertness and producing agitation. It also relaxes smooth muscle, stimulates cardiac muscle, stimulates diuresis, and appears to be useful in the treatment of some types of headache. Several cellular actions of caffeine have been observed, but it is not entirely clear how each contributes to its pharmacological profile. Among the most important are inhibition of cyclic nucleotide phosphodiesterases, antagonism of adenosine receptors, and modulation of intracellular calcium handling.

Chemical Structure

CAS# 58-08-2

Theoretical Analysis

MedKoo Cat#: 571235
Name: Caffeine
CAS#: 58-08-2
Chemical Formula: C8H10N4O2
Exact Mass: 194.0804
Molecular Weight: 194.19
Elemental Analysis: C, 49.48; H, 5.19; N, 28.85; O, 16.48

Price and Availability

Size Price Availability Quantity
500.0g USD 350.0 2 Weeks
1.0kg USD 550.0 2 Weeks
10.0kg USD 3950.0 2 Weeks
50.0kg USD 6950.0 2 Weeks
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Synonym: Caffeine; Dexitac; Novera; NSC 5036; NSC-5036; NSC5036; Synalops; Vivarin

IUPAC/Chemical Name: 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-


InChi Code: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

SMILES Code: O=C(N1C)N(C)C2=C(N(C)C=N2)C1=O

Appearance: Solid powder

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO

Shelf Life: >2 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.9001

Preparing Stock Solutions

The following data is based on the product molecular weight 194.19 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL

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1: Cappelletti S, Piacentino D, Sani G, Aromatario M. Caffeine: cognitive and physical performance enhancer or psychoactive drug? Curr Neuropharmacol. 2015 Jan;13(1):71-88. doi: 10.2174/1570159X13666141210215655. Review. Erratum in: Curr Neuropharmacol. 2015;13(4):554. Daria, Piacentino [corrected to Piacentino, Daria]. PubMed PMID: 26074744; PubMed Central PMCID: PMC4462044.
2: Glaister M, Muniz-Pumares D, Patterson SD, Foley P, McInnes G. Caffeine supplementation and peak anaerobic power output. Eur J Sport Sci. 2015;15(5):400-6. doi: 10.1080/17461391.2014.962619. Epub 2014 Oct 2. PubMed PMID: 25275888.
3: Schaffer SW, Shimada K, Jong CJ, Ito T, Azuma J, Takahashi K. Effect of taurine and potential interactions with caffeine on cardiovascular function. Amino Acids. 2014 May;46(5):1147-57. doi: 10.1007/s00726-014-1708-0. Epub 2014 Mar 11. Review. PubMed PMID: 24615238.
4: Mustard JA. The buzz on caffeine in invertebrates: effects on behavior and molecular mechanisms. Cell Mol Life Sci. 2014 Apr;71(8):1375-82. doi: 10.1007/s00018-013-1497-8. Epub 2013 Oct 26. Review. PubMed PMID: 24162934; PubMed Central PMCID: PMC3961528.
5: Doepker C, Lieberman HR, Smith AP, Peck JD, El-Sohemy A, Welsh BT. Caffeine: Friend or Foe? Annu Rev Food Sci Technol. 2016;7:117-37. doi: 10.1146/annurev-food-041715-033243. Epub 2016 Jan 6. Review. PubMed PMID: 26735800.
6: Mora-Rodríguez R, Pallarés JG, López-Gullón JM, López-Samanes Á, Fernández-Elías VE, Ortega JF. Improvements on neuromuscular performance with caffeine ingestion depend on the time-of-day. J Sci Med Sport. 2015 May;18(3):338-42. doi: 10.1016/j.jsams.2014.04.010. Epub 2014 Apr 26. PubMed PMID: 24816164.
7: Lim HS, Hwang JY, Choi JC, Kim M. Assessment of caffeine intake in the Korean population. Food Addit Contam Part A Chem Anal Control Expo Risk Assess. 2015;32(11):1786-98. doi: 10.1080/19440049.2015.1077396. Epub 2015 Sep 12. PubMed PMID: 26248183.
8: Huang YW, Xu HH, Wang SM, Zhao Y, Huang YM, Li RB, Wang XJ, Hao SM, Sheng J. Absorption of caffeine in fermented Pu-er tea is inhibited in mice. Food Funct. 2014 Jul 25;5(7):1520-8. doi: 10.1039/c4fo00051j. PubMed PMID: 24836454.
9: Travassos M, Santana I, Baldeiras I, Tsolaki M, Gkatzima O, Sermin G, Yener GG, Simonsen A, Hasselbalch SG, Kapaki E, Mara B, Cunha RA, Agostinho P, Blennow K, Zetterberg H, Mendes VM, Manadas B, de Mendon A. Does Caffeine Consumption Modify Cerebrospinal Fluid Amyloid-β Levels in Patients with Alzheimer's Disease? J Alzheimers Dis. 2015;47(4):1069-78. doi: 10.3233/JAD-150374. PubMed PMID: 26401784.
10: Skinner TL, Jenkins DG, Leveritt MD, McGorm A, Bolam KA, Coombes JS, Taaffe DR. Factors influencing serum caffeine concentrations following caffeine ingestion. J Sci Med Sport. 2014 Sep;17(5):516-20. doi: 10.1016/j.jsams.2013.07.006. Epub 2013 Aug 7. PubMed PMID: 23932441.
11: Ali A, O'Donnell JM, Starck C, Rutherfurd-Markwick KJ. The Effect of Caffeine Ingestion during Evening Exercise on Subsequent Sleep Quality in Females. Int J Sports Med. 2015 Jun;36(6):433-9. doi: 10.1055/s-0034-1398580. Epub 2015 Feb 20. PubMed PMID: 25700100.
12: Jabbar SB, Hanly MG. Fatal caffeine overdose: a case report and review of literature. Am J Forensic Med Pathol. 2013 Dec;34(4):321-4. doi: 10.1097/PAF.0000000000000058. Review. PubMed PMID: 24196726.
13: De Kesel PM, Lambert WE, Stove CP. Paraxanthine/Caffeine Concentration Ratios in Hair: An Alternative for Plasma-Based Phenotyping of Cytochrome P450 1A2? Clin Pharmacokinet. 2015 Jul;54(7):771-81. doi: 10.1007/s40262-015-0237-7. PubMed PMID: 25603821.
14: De Kesel PM, Lambert WE, Stove CP. An optimized and validated SPE-LC-MS/MS method for the determination of caffeine and paraxanthine in hair. Talanta. 2015 Nov 1;144:62-70. doi: 10.1016/j.talanta.2015.05.084. Epub 2015 Jun 2. PubMed PMID: 26452792.
15: Musgrave IF, Farrington RL, Hoban C, Byard RW. Caffeine toxicity in forensic practice: possible effects and under-appreciated sources. Forensic Sci Med Pathol. 2016 Sep;12(3):299-303. doi: 10.1007/s12024-016-9786-9. Epub 2016 Jun 25. Review. PubMed PMID: 27344159.
16: Gajewska M, Paini A, Sala Benito JV, Burton J, Worth A, Urani C, Briesen H, Schramm KW. In vitro-to-in vivo correlation of the skin penetration, liver clearance and hepatotoxicity of caffeine. Food Chem Toxicol. 2015 Jan;75:39-49. doi: 10.1016/j.fct.2014.10.017. Epub 2014 Nov 4. PubMed PMID: 25455898.
17: Laurent C, Eddarkaoui S, Derisbourg M, Leboucher A, Demeyer D, Carrier S, Schneider M, Hamdane M, Müller CE, Buée L, Blum D. Beneficial effects of caffeine in a transgenic model of Alzheimer's disease-like tau pathology. Neurobiol Aging. 2014 Sep;35(9):2079-90. doi: 10.1016/j.neurobiolaging.2014.03.027. Epub 2014 Mar 29. PubMed PMID: 24780254.
18: Carman AJ, Dacks PA, Lane RF, Shineman DW, Fillit HM. Current evidence for the use of coffee and caffeine to prevent age-related cognitive decline and Alzheimer's disease. J Nutr Health Aging. 2014 Apr;18(4):383-92. doi: 10.1007/s12603-014-0021-7. Review. PubMed PMID: 24676319.
19: Yu T, Campbell SC, Stockmann C, Tak C, Schoen K, Clark EA, Varner MW, Spigarelli MG, Sherwin CM. Pregnancy-induced changes in the pharmacokinetics of caffeine and its metabolites. J Clin Pharmacol. 2016 May;56(5):590-6. doi: 10.1002/jcph.632. Epub 2015 Dec 22. PubMed PMID: 26358647.
20: Doyle J, Davidson D, Katz S, Varela M, Demeglio D, DeCristofaro J. Apnea of prematurity and caffeine pharmacokinetics: potential impact on hospital discharge. J Perinatol. 2016 Feb;36(2):141-4. doi: 10.1038/jp.2015.167. Epub 2015 Nov 12. PubMed PMID: 26562367.


500.0g / USD 350.0