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Sodium (Hydroxymethyl)Glycinate
CAS: 70161-44-3 | C3H7NNaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70161-44-3
Molecular Formula:
C3H7NNaO3
Molecular Mass:
128.08 g/mol
Names and Synonyms:
Sodium (Hydroxymethyl)Glycinate
Glycine, N-(hydroxymethyl)-, sodium salt (1:1)
Glycine, N-(hydroxymethyl)-, monosodium salt
Suttocide A
Sodium (hydroxymethyl)glycinate
Integra 44
Nuosept 44
Identifiers:
SMILES:
O=C(O)CNCO.[Na]
InChI:
InChI=1S/C3H7NO3.Na/c5-2-4-1-3(6)7;/h4-5H,1-2H2,(H,6,7);
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.08 g/mol | CAS Common Chemistry |
| 128.083 g/mol | RDKit | |
| 128.03236236400002 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)CNCO | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO3.Na/c5-2-4-1-3(6)7;/h4-5H,1-2H2,(H,6,7); | CAS Common Chemistry |
| InChI Key | InChIKey=XVIFKRWLOQOKMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium (hydroxymethyl)glycinate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.56 Ų | RDKit |
| LogP | -1.7703999999999998 | RDKit |
| Molar Refractivity | 28.478299999999997 | RDKit |
