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N-Methyliminodiacetic Acid
CAS: 4408-64-4 | C5H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4408-64-4
Molecular Formula:
C5H9NO4
Molecular Weight:
147.13 g/mol
Names and Synonyms:
N-Methyliminodiacetic Acid
Glycine, N-(carboxymethyl)-N-methyl-
Acetic acid, (methylimino)di-
N-(Carboxymethyl)-N-methylglycine
MIDA
N-Methyliminodiacetic acid
Methylimidodiacetic acid
(Methylimino)diacetic acid
N-Methylaminodiacetic acid
NSC 11773
2,2′-Methyliminodiacetic acid
2,2′-(Methylazanediyl)diacetic acid
(Carboxymethyl-methyl-amino)-acetic acid
2-[Carboxymethyl(methyl)amino]acetic acid
2-[(Carboxymethyl)(methyl)amino]acetic acid
Identifiers:
SMILES:
CN(CC(=O)O)CC(=O)O
InChI:
InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.13 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.053157768 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 77.84 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.9125999999999994 | RDKit |
| molecular_mass | 147.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)CN(C)CC(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=XWSGEVNYFYKXCP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 216-219 °C (decomp) None | Legacy Database |
| cas-name | N-Methyliminodiacetic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.76859999999999 | RDKit |
