Creatine monohydrate

Iupac Name：2-[carbamimidoyl(methyl)amino]acetic acid;hydrate

Molecular Weight：149.15

Modify Date.: 2022-11-29 08:03

Introduction: Involved with rapid ATP production primarily in skeletal muscle tissue via the action of creatine kinase(s). View more+

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1. Names and Identifiers

1.1 Name: Creatine monohydrate
1.2 Synonyms: 2-[carbamimidoyl(methyl)amino]acetic acid,hydrate Creatine, hydrate EINECS 200-306-6 Glycine, N-(aminoiminomethyl)-N-methyl-, hydrate (1:1) Glycine, N-(aminoiminomethyl)-N-methyl-, monohydrate jisuanyisui MFCD00071582 N-AMIDINOSARCOSINE N-AMIDINOSARCOSINE HYDRATE N-AMIDINOSARCOSINE MONOHYDRATE N-Carbamimidoyl-N-methylglycine hydrate (1:1) N-GUANYL-N-METHYLGLYCINE N-GUANYL-N-METHYLGLYCINE, MONOHYDRATE N-METHYL-N-GUANYLGLYCINE MONOHYDRATE

1.3 CAS No.: 6020-87-7

1.4 CID: 80116

1.5 EINECS(EC#): 200-306-6

1.6 Molecular Formula: C4H11N3O3 (isomer)

1.7 Inchi: InChI=1S/C4H9N3O2.H2O/c1-7(4(5)6)2-3(8)9;/h2H2,1H3,(H3,5,6)(H,8,9);1H2

1.8 InChkey: MEJYXFHCRXAUIL-UHFFFAOYSA-N

1.9 Canonical Smiles: CN(CC(=O)O)C(=N)N.O

1.10 Isomers Smiles: CN(CC(=O)O)C(=N)N.O

2. Properties

2.1 Density: 1.33

2.1 Melting point: 292℃

2.1 Boiling point: 271.6 °C at 760 mmHg

2.1 Flash Point: 118.1 °C

2.1 Precise Quality: 149.08000

2.1 PSA: 99.64000

2.1 logP: -0.36800

2.1 Solubility: 17g/l

2.2 Appearance: White to yellow Crystalline Powder

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: White cryst. powder

2.5 Color/Form: White to yellow

2.6 PH: 6.9 (10g/l, H2O, 20℃)

2.7 Water Solubility: H2O: 13 g/L (20 oC)

2.8 Stability: Stable under normal temperatures and pressures.

2.9 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 107 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 44 of 107 companies. For more detailed information, please visit ECHA C&L website

Of the 4 notification(s) provided by 63 of 107 companies with hazard statement code(s):

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (98.41%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501

3.2 Methods of Manufacturing: 196 g (2.2 moles) of N-methylglycine was dissolved in 360 g of water, heated to 80C, and the hot solution was quickly added to the above S-carboxymethylisothiourea aqueous solution to keep the temperature of the reaction system at not lower than 60 ° C. The reaction was stirred for 3 hours. The heating was stopped. The system was cooled to 0-5 ° C in an ice-water bath. The filter cake was washed with a small amount of absolute ethanol and dried to give 238 g of white crystals, melting at 294 ° C. Acid, yield 80percent.The filtrate was extracted four times with 300 ml of chloroform, and the extracts were combined. The chloroform was recovered at normal pressure and the residue was distilled under reduced pressure (vacuum 0.098 MPa). The fractions were collected at 104-106 ° C to give 156 g of thioglycolic acid in a yield of 85percent, and 156 g196 g (2.2 moles) of N-methylglycine was dissolved in 360 g of water, heated to 80C, and the hot solution was quickly added to the above S-carboxymethylisothiourea aqueous solution to keep the temperature of the reaction system at not lower than 60 ° C. The reaction was stirred for 3 hours. The heating was stopped. The system was cooled to 0-5 ° C in an ice-water bath. The filter cake was washed with a small amount of absolute ethanol and dried to give 238 g of white crystals, melting at 294 ° C. Acid, yield 80percent.The filtrate was extracted four times with 300 ml of chloroform, and the extracts were combined. The chloroform was recovered at normal pressure and the residue was distilled under reduced pressure (vacuum 0.098 MPa). The fractions were collected at 104-106 ° C to give 156 g of thioglycolic acid in a yield of 85percent, and 156 g

3.3 Purification Methods: Likely impurities are creatinine and other guanidino compounds. It crystallises from the minimum volume of boiling H2O as the monohydrate. The hydrate is also obtained by dissolving in H2O and adding Me2CO. Drying under vacuum over P2O5 or drying at 100o gives the anhydrous base. The anhydrous base can be obtained also by dissolving the hydrate in H2O, seeding with the anhydrous base and cooling in ice. A m of 258 -268o(dec) was reported. The picrate crystallises from 17 parts of H2O with m of 218-220o(dec). [King J Chem Soc 2377 1930, Hoffmann et al. J Am Chem Soc 58 1730 1936, Mendel & Hodgkin Acta Cryst 7 443 1954, Greenstein & Winitz The Chemistry of the Amino Acids J. Wiley, Vol 3 p 2750 1961, Beilstein 4 III 1170, 4 IV 2425.] Creatine monohydrate Preparation Products And Raw materials Preparation Products

3.4 Usage: Involved with rapid ATP production primarily in skeletal muscle tissue via the action of creatine kinase(s).

4. Safety and Handling

4.1 Hazard Codes: Xi; Xn

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26

4.1 Hazard Declaration: H315

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

4.1 WGK Germany: 1

4.1 RTECS: MB7706000

4.1 Safety: Hazard Codes:?Xi,?Xn
Risk Statements: 36/37/38-20/21/22?
R36/37/38:Irritating to eyes, respiratory system and skin.?
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 26-36?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.
WGK Germany: 1
HS Code: 29252000

4.2 Specification: ?Creatine monohydrate (CAS NO.6020-87-7) is also named as Creatine hydrate ; N-(Aminoiminomethyl)-N-methylglycine monohydrate?; Glycine, N-(aminoiminomethyl)-N-methyl-, monohydrate .?Creatine monohydrate (CAS NO.6020-87-7) is white cryst. powder. It is?slightly soluble in water, insoluble in alcohol and ether .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum

Raman : 4880 A,200 M,powder

Mass

7. Other Information

7.0 Usage: Creatine monohydrate is involved in rapid ATP production primarily in skeletal muscle tissue via the action of creatine kinase(s). It may be used as a supplement to study its uptake mechanism and metabolism of action. It is used in the treatment of neuromuscular diseases.

7.1 Storage Conditions: 196 g (2.2 moles) of N-methylglycine was dissolved in 360 g of water, heated to 80C, and the hot solution was quickly added to the above S-carboxymethylisothiourea aqueous solution to keep the temperature of the reaction system at not lower than 60 ° C. The reaction was stirred for 3 hours. The heating was stopped. The system was cooled to 0-5 ° C in an ice-water bath. The filter cake was washed with a small amount of absolute ethanol and dried to give 238 g of white crystals, melting at 294 ° C. Acid, yield 80percent.The filtrate was extracted four times with 300 ml of chloroform, and the extracts were combined. The chloroform was recovered at normal pressure and the residue was distilled under reduced pressure (vacuum 0.098 MPa). The fractions were collected at 104-106 ° C to give 156 g of thioglycolic acid in a yield of 85percent, and 156 g196 g (2.2 moles) of N-methylglycine was dissolved in 360 g of water, heated to 80C, and the hot solution was quickly added to the above S-carboxymethylisothiourea aqueous solution to keep the temperature of the reaction system at not lower than 60 ° C. The reaction was stirred for 3 hours. The heating was stopped. The system was cooled to 0-5 ° C in an ice-water bath. The filter cake was washed with a small amount of absolute ethanol and dried to give 238 g of white crystals, melting at 294 ° C. Acid, yield 80percent.The filtrate was extracted four times with 300 ml of chloroform, and the extracts were combined. The chloroform was recovered at normal pressure and the residue was distilled under reduced pressure (vacuum 0.098 MPa). The fractions were collected at 104-106 ° C to give 156 g of thioglycolic acid in a yield of 85percent, and 156 g

7.2 Merck: 14,2568

7.3 BRN: 907175

7.4 Description: Creatine monohydrate or creatine. The chemical name for creatine covered under this investigation is N-(aminoiminomethyl)-N-methylglycine monohydrate. The Chemical Abstracts Service(CAS) registry numbers for this product are 57-00-1 and 6020-87-7.Pure creatine is a white, tasteless,odorless powder, that is a naturally occurring metabolite found in muscle tissue.
Creatine monohydrate is an amino acid produced in the human body that plays a role in replenishing the energy supply to muscle cells.Creatine is usually produced to a purity of 99.5 percent or higher.Until recently, the primary use for creatine was as a laboratory reagent, demand for which was relatively limited.In the early 1990's, however, weight trainersand other athletes began using creatine in the belief that it stimulates muscle growth and reduces muscle fatigue.

7.5 Chemical Properties: Creatine (creatine monohydrate) is a colorless, crystalline substance used in muscle tissue for the production of phosphocreatine, an important factor in the formation of adenosine triphosphate (ATP), the source of energy for muscle contraction and many other functions in the body.

7.6 Uses: Creatine is a natural compound made from the amino acids l-arginine, glycine, and methionine.Creatine monohydrate is a creatine with one molecule of water connected to it. Our bodies can produce creatine, however they also can take in and store creatine found in diverse meals like meat, eggs, and fish.

Creatine monohydrate supplementation is promoted as an ergogenic aid, which refers to a product purported to enhance energy production,utilization, control, and efficiency (Mujika and Padilla,1997).Creatine is purported to increase power, strength, and muscle mass and to decrease performance time (Demant et al.,1999).
Involved with rapid ATP production primarily in skeletal muscle tissue via the action of creatine kinase(s).

7.7 Biochem/physiol Actions: Creatine is a nitrogenous compound that acts as a high-energy reservoir for the rapid regeneration of ATP. Approximately 95% of creatine is found in skeletal muscle, primarily as phosphocreatine. Creatine can be acquired through dietary consumption or formed from L-arginine, glycine, and L-methionine in a multi-step reaction that occurs in the kidneys and liver. Creatine is then transported to muscle tissue. Creatine supplementation is used for the enhancement of sports performance, primarily by increasing muscle mass. Creatine is also being investigated as a treatment of neuromuscular diseases, where it may aid in neuroprotection and by improving the cellular bioenergetic state.

7.8 Purification Methods: Likely impurities are creatinine and other guanidino compounds. It crystallises from the minimum volume of boiling H2O as the monohydrate. The hydrate is also obtained by dissolving in H2O and adding Me2CO. Drying under vacuum over P2O5 or drying at 100o gives the anhydrous base. The anhydrous base can be obtained also by dissolving the hydrate in H2O, seeding with the anhydrous base and cooling in ice. A m of 258 -268o(dec) was reported. The picrate crystallises from 17 parts of H2O with m of 218-220o(dec). [King J Chem Soc 2377 1930, Hoffmann et al. J Am Chem Soc 58 1730 1936, Mendel & Hodgkin Acta Cryst 7 443 1954, Greenstein & Winitz The Chemistry of the Amino Acids J. Wiley, Vol 3 p 2750 1961, Beilstein 4 III 1170, 4 IV 2425.]

7.9 Description: Creatine Monohydrate is the monohydrate form of creatine similar or identical to endogenous creatine produced in the liver, kidneys, and pancreas. Pure creatine is a white, tasteless,odorless powder, that is a naturally occurring metabolite found in muscle tissue.
Creatine monohydrate is an amino acid produced in the human body that plays a role in replenishing the energy supply to muscle cells.Creatine is usually produced to a purity of 99.5 percent or higher.Until recently, the primary use for creatine was as a laboratory reagent, demand for which was relatively limited.In the early 1990's, however, weight trainersand other athletes began using creatine in the belief that it stimulates muscle growth and reduces muscle fatigue.

7.10 Chemical Properties: Creatine monohydrate is a colorless, crystalline substance used in muscle tissue for the production of phosphocreatine, an important factor in the formation of adenosine triphosphate (ATP), the source of energy for muscle contraction and many other functions in the body.

7.11 Preparation: Creatine monohydrate can be synthesized in the laboratory (and commercially), starting from cyanamide and sarcosine (N-methylglycine).

Creatine is a nitrogenous organic acid that occurs naturally in vertebrates and helps to supply energy to all cells in the body, primarily muscle by playing a key role in muscle energy metabolism. It is produced in the liver, pancreas, and kidneys and can also be derived from food and dietary supplements. Creatine provides the energy needed for muscle contraction and substantially improves performance in high-intensity exercise because it improves anaerobic capacity and protein synthesis. Therapeutically, it has been used to treat some types of muscular dystrophy, ocular atrophy, and some types of sclerosis. Creatine (a dietary supplement) is demanded by many athletes and is neither regulated by the Food and Drug Administration (FDA) nor prohibited by the International Olympic Committee (IOC).

7.12 benefits: Creatine has many benefits for health and performance. The most common is creatine monohydrate, a dietary supplement that improve strength, increase lean muscle mass, and help the muscles recover more quickly during exercise. It can also inhibit the generation of muscle fatigue factors, reduce fatigue and tension, restore physical fitness, accelerate protein synthesis in the human body, make muscles stronger, enhance muscle elasticity, reduce cholesterol, blood lipids, and blood sugar levels, improve middle-aged and elderly Muscular dystrophy, and delay aging.

8. Computational chemical data

Molecular Weight: 149.15g/mol
Molecular Formula: C₄H₁₁N₃O₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 149.08004122
Monoisotopic Mass: 149.08004122
Complexity: 134
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 4
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 91.4
Heavy Atom Count: 10
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 2
CACTVS Substructure Key Fingerprint: AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAAAADBgAQDCANAAgAoAACQKAAAAACAAAABAACIAACCAAAACCAAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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Creatine monohydrate CAS 6020-87-7