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Molecule
Sodium (Hydroxymethyl)Glycinate
CAS: 70161-44-3 · C3H7NNaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70161-44-3
- Molecular Formula
- C3H7NNaO3
- Molecular Mass
- 128.08 g/mol
Identifiers
CAS Registry Number
70161-44-3
SMILES
O=C(O)CNCO.[Na]
InChI Key
XVIFKRWLOQOKMV-UHFFFAOYSA-N
InChI
InChI=1S/C3H7NO3.Na/c5-2-4-1-3(6)7;/h4-5H,1-2H2,(H,6,7);
Names and Synonyms
- Sodium (Hydroxymethyl)Glycinate Common Name
- Glycine, N-(hydroxymethyl)-, sodium salt (1:1) Synonym
- Glycine, N-(hydroxymethyl)-, monosodium salt Synonym
- Suttocide A Synonym
- Sodium (hydroxymethyl)glycinate Synonym
- Integra 44 Synonym
- Nuosept 44 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.08 g/mol | CAS Common Chemistry |
| 128.083 g/mol | RDKit | |
| 129.091 g/mol | chempirical lib | |
| 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 |
| -1.7704 | RDKit | |
| Molar Refractivity | 28.478299999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 128.03236236400002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 128.08 g/mol. Edit any field — others recompute live.
