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Creatinine Hydrochloride
CAS: 19230-81-0 | C4H8ClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19230-81-0
Molecular Formula:
C4H8ClN3O
Molecular Weight:
149.581 g/mol
Names and Synonyms:
Creatinine Hydrochloride
2-Imino-1-methylimidazolidin-4-one hydrochloride
2-Amino-1-methyl-1,5-dihydroimidazol-4-one hydrochloride
Creatinine hydrochloride
2-Imidazolin-4-one, 2-amino-1-methyl-, monohydrochloride
4H-Imidazol-4-one, 2-amino-1,5-dihydro-1-methyl-, monohydrochloride
Creatinine, monohydrochloride
4H-Imidazol-4-one, 2-amino-1,5-dihydro-1-methyl-, hydrochloride (1:1)
Identifiers:
SMILES:
CN1CC(O)=NC1=N.Cl
InChI:
InChI=1S/C4H7N3O.ClH/c1-7-2-3(8)6-4(7)5;/h2H2,1H3,(H2,5,6,8);1H
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.581 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.035589556 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 59.68 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.2448700000000002 | RDKit |
| molecular_mass | 149.58 g/mol | Legacy Database |
| cas-canonical-smile | Cl.O=C1N=C(N)N(C)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H7N3O.ClH/c1-7-2-3(8)6-4(7)5;/h2H2,1H3,(H2,5,6,8);1H None | Legacy Database |
| cas-inchi-key | InChIKey=PJYONPGZTHDDJM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 283-285 °C (decomp) None | Legacy Database |
| cas-name | Creatinine hydrochloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.668499999999995 | RDKit |
