2-(1-methylcarbamimidamido)acetic acid hydrate

• ChemBase ID: 102379
• Molecular Formular: C4H11N3O3
• Molecular Mass: 149.14844
• Monoisotopic Mass: 149.08004123
• SMILES: O.CN(CC(=O)O)C(=N)N
• Canonical SMILES: OC(=O)CN(C(=N)N)C.O
• InChI: InChI=1S/C4H9N3O2.H2O/c1-7(4(5)6)2-3(8)9;/h2H2,1H3,(H3,5,6)(H,8,9);1H2
• InChIKey: MEJYXFHCRXAUIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylcarbamimidamido)acetic acid hydrate
• IUPAC Traditional name: creatine hydrate
• Synonyms: N-Amidinosarcosine; CREATINE MONOHYDRATE; (α-Methylguanido)acetic acid; N-Guanyl-N-methylglycine; Creatine hydrate; Creatine monohydrate; N-Amidinosarcosine monohydrate; α-甲胍乙酸; N-胺肉胺酸; N-(氨基亚氨基甲基)-N-甲基甘氨酸; 肌酸 水合物; 肌酸 一水合物; 肌氨酸一水化合物

Database IDs

• CAS Number: 6020-87-7
• EC Number: 200-306-6
• MDL Number: MFCD00071582
• Beilstein Number: 7942755; 907175
• Merck Index: 142568
• PubChem SID: 24892629; 162090171
• PubChem CID: 80116

CALCULATED PROPERTIES

• Acid pKa: 3.501029
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8677905
• LogD (pH = 7.4): -2.8642461
• Log P: -2.864224
• Molar Refractivity: 42.0127 cm^3
• Polarizability: 11.747328 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~295 °C (dec.); 292 °C (dec.)(lit.); 292°C (dec.); ca 292°C dec.

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: MB7706000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~99%; ≥98%; ≥99.0% (NT); 99%
• Ignition Residue: ≤0.05%
• Linear Formula: H2NC(=NH)N(CH3)CH2CO2H · xH2O
• Empirical Formula (Hill Notation): C4H9N3O2 · H2O

DETAILS

MP Biomedicals - 02101422

Crystalline
Monohydrate
Purity: ~99%
Suitable for use as a standard.

Sigma Aldrich - C3630

包装
1 kg in poly bottle
100 g in poly bottle
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.

Sigma Aldrich - 27900

Other Notes
Identification of creatine as a cofactor of thiamine-diphosphate kinase.
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.