Basic information
- CAS
6903-79-3- Standard SMILES
CN(CCOP(=O)(O)O)C(=N)N- InChIKey
FOIPWTMKYXWFGC-UHFFFAOYSA-N- Molecular formula
- C4H12N3O4P
- Average molar mass
- 197.13 g/mol
- Monoisotopic mass
- 197.05654287
Overview
Creatinolfosfate is a phosphoethanolamine.
Names & identifiers
- Preferred name
- Creatinolfosfate
- IUPAC
- 2-[carbamimidoyl(methyl)amino]ethyl dihydrogen phosphate
- English name
- 1-(2-Hydroxyethyl)-1-methylguanidine dihydrogen phosphate
- Molecular formula
- C4H12N3O4P
- Molecular weight
- 197.13
Names & synonyms
Creatinolfosfate6903-79-3Creatinol phosphateAplodanCreatinol O-phosphatecreatinol-O-phosphateCreatinolfosfatoCreatinolfosfatum1-(2-Hydroxyethyl)-1-methylguanidine dihydrogen phosphate (ester)5O564RN1QDDTXSID50219100[2-(N-methylcarbamimidamido)ethoxy]phosphonic acid
Show more names
COPCREATINOLO-PHOSPHATECARD162-(1-Methylguanidino)Creatinol Phosphate >Creatinol-O-Phosphate(COP)
creatinolfosfat(2-(N-methylcarbamimidamido)ethoxy)phosphonic acidRefChem:128427C01EB05DTXCID30141591N-(2-hydroxyethyl)-N-methylguanidine dihydrogen phosphate230-011-82-(1-Methylguanidino)ethyl dihydrogen phosphate
Database identifiers
- CAS
6903-79-3- PubChem CID
- 23342
- DTXSID
DTXSID50219100- ChEMBL
CHEMBL2104114
Properties
Computed structural properties
- XLogP
- -2.5
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 202
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 244 °C · 244 °C(dec.)
- Boiling point
- 244 °C · 244°C(lit.)
- Density
- 1.65 · 1.65±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- pka
- 1.84 · 1.84±0.10(Predicted)
- form
- powder to crystal
- color
- White to Almost white
- InChI
- 1S/C4H12N3O4P/c1-7(4(5)6)2-3-11-12(8,9)10/h2-3H2,1H3,(H3,5,6)(H2,8,9,10)
- InChIKey
- FOIPWTMKYXWFGC-UHFFFAOYSA-N
- SMILES
- OP(OCCN(C)C(N)=N)(O)=O
- CAS DataBase Reference
- 6903 · 6903-79-3(CAS DataBase Reference)
- FDA UNII
- 5 O564RN1QD · 5O564RN1QD
- ATC code
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- rtecs
- MF3600500
- hs_code
- 2925.29.9000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Pharmacology
ATC Code
C - Cardiovascular system
QC - Cardiovascular system
Applications
UsesInositol phosphate is a novel sports health supplement and food additive, used as a high-grade supplement for athletes. Inositol phosphate is converted into inositol and creatinine in cells, providing energy to the body, increasing muscle strength and explosive power, increasing muscle volume, improving muscle flexibility, preventing muscle injury, and delaying muscle fatigue.
Preparation methods
PreparationN-Methylaminoethanol (i.e., N-methylethanolamine) and cyanamide react with glacial acetic acid in methanol solvent to give inositol acetate, which then reacts with phosphoric acid to give inositol phosphate, with a yield of 71%. Inositol phosphate is dehydrated by heating under reduced pressure to give 1-(2-Hydroxyethyl)-1-methylguanidine dihydrogen phosphate.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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