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Molecule
Creatine
CAS: 57-00-1 · C4H9N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57-00-1
- Molecular Formula
- C4H9N3O2
- Molecular Mass
- 131.14 g/mol
Identifiers
CAS Registry Number
57-00-1
SMILES
CN(CC(=O)O)C(=N)N
InChI Key
CVSVTCORWBXHQV-UHFFFAOYSA-N
InChI
InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
Names and Synonyms
- Creatine Synonym
- Glycine, N-(aminoiminomethyl)-N-methyl- Synonym
- Creatine Synonym
- N-(Aminoiminomethyl)-N-methylglycine Synonym
- N-Methyl-N-guanylglycine Synonym
- Methylguanidoacetic acid Synonym
- Phosphagen Synonym
- NSC 8752 Synonym
- Cosmocair C 100 Synonym
- Tego Cosmo C 100 Synonym
- Neotine Synonym
- Kre-Alkalyn Synonym
- [N-(Amidino)-N-methylamino]acetic acid Synonym
- 2-(1-Methylguanidino)acetic acid Synonym
- (N-Methyl-guanidino)-acetic acid Synonym
- 2-[(C-Azaniumylcarbonimidoyl)-methylamino]acetate Synonym
- 2-(N-Methylcarbamimidamido)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.14 g/mol | CAS Common Chemistry |
| 131.13499999999996 g/mol | RDKit | |
| 131.135 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Creatine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CN(C(=N)N)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 303 °C (decomp) | CAS Common Chemistry |
| Name | Creatine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 90.41000000000001 Ų | RDKit |
| 90.41 Ų | RDKit | |
| LogP | -1.1037299999999988 | RDKit |
| -1.1037 | RDKit | |
| Molar Refractivity | 32.179899999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 131.069476528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 131.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9N3O2.
