57-00-1
Product Name:
Creatine
Formula:
C4H9N3O2
Synonyms:
(α-Methylguanido)acetic acid;N-Amidinosarcosine;Creatine monohydrate
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CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid; [Merck Index] White powder; [Alfa Aesar MSDS] |
|---|---|
| Melting Point | 255 dec °C |
| Solubility | 13300 mg/L (at 18 °C) |
| Density | 1.33 at 25 °C |
| Vapor Pressure | 0.00079 [mmHg] |
| LogP | -0.2 |
| pH | Neutral reaction to litmus |
| Dissociation Constants | pKa1 = 3.8 (carboxylic acid); pKa2 = 12.7 (amine) |
| Collision Cross Section | 125.9 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
| Other Experimental Properties | Crystals heat of fusion = -537.2, Molar heat capacity = 140.9 J/mole-K |
| Chemical Classes | Biological Agents -> Amino Acids and Derivatives |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P304+P340:IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P405:Store locked up. |
COMPUTED DESCRIPTORS
| Molecular Weight | 131.13 g/mol |
|---|---|
| XLogP3 | -1.2 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 131.069476538 g/mol |
| Monoisotopic Mass | 131.069476538 g/mol |
| Topological Polar Surface Area | 90.4 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 134 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Creatine is a glycine derivative having methyl and amidino groups attached to the nitrogen. It has a role as a neuroprotective agent, a nutraceutical, a human metabolite, a mouse metabolite and a geroprotector. It is a member of guanidines and a glycine derivative. It is a conjugate acid of a creatinate. It is a tautomer of a creatine zwitterion.