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2-(N-Methylcarbamimidamido)acetic acid
CAS: 57-00-1 | C4H9N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57-00-1
Molecular Formula:
C4H9N3O2
Molecular Weight:
131.13499999999996 g/mol
Names and Synonyms:
2-(N-Methylcarbamimidamido)acetic acid
Creatine
Glycine, N-(aminoiminomethyl)-N-methyl-
Creatine
N-(Aminoiminomethyl)-N-methylglycine
N-Methyl-N-guanylglycine
Methylguanidoacetic acid
Phosphagen
NSC 8752
Cosmocair C 100
Tego Cosmo C 100
Neotine
Kre-Alkalyn
[N-(Amidino)-N-methylamino]acetic acid
2-(1-Methylguanidino)acetic acid
(N-Methyl-guanidino)-acetic acid
2-[(C-Azaniumylcarbonimidoyl)-methylamino]acetate
Identifiers:
SMILES:
CN(CC(=O)O)C(=N)N
InChI:
InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 131.14 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Creatine None | Legacy Database |
| cas-canonical-smile | O=C(O)CN(C(=N)N)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 303 °C (decomp) None | Legacy Database |
| cas-name | Creatine None | Legacy Database |
| wikipedia-name | Creatine None | Legacy Database |
| LogP | -1.1037299999999988 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 131.13499999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 131.069476528 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 90.41000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.179899999999996 | RDKit |
