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Creatine, Monohydrate
CAS: 6020-87-7 | C4H11N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6020-87-7
Molecular Formula:
C4H11N3O3
Molecular Weight:
149.14999999999995 g/mol
Names and Synonyms:
Creatine, Monohydrate
Glycine, N-(aminoiminomethyl)-N-methyl-, hydrate (1:1)
Creatine, monohydrate
Glycine, N-(aminoiminomethyl)-N-methyl-, monohydrate
Creapure
Identifiers:
SMILES:
CN(CC(=O)O)C(=N)N.O
InChI:
InChI=1S/C4H9N3O2.H2O/c1-7(4(5)6)2-3(8)9;/h2H2,1H3,(H3,5,6)(H,8,9);1H2
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 | 149.15 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)CN(C(=N)N)C.O None | Legacy Database |
| cas-inchi | InChI=1S/C4H9N3O2.H2O/c1-7(4(5)6)2-3(8)9;/h2H2,1H3,(H3,5,6)(H,8,9);1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=MEJYXFHCRXAUIL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Creatine, monohydrate None | Legacy Database |
| LogP | -1.9284299999999988 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.14999999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.080041212 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 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 | 121.91000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.7937 | RDKit |
