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Molecule
Ada (Buffer)
CAS: 26239-55-4 · C6H10N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 26239-55-4
- Molecular Formula
- C6H10N2O5
- Molecular Mass
- 190.16 g/mol
Identifiers
CAS Registry Number
26239-55-4
SMILES
N=C(O)CN(CC(=O)O)CC(=O)O
InChI Key
QZTKDVCDBIDYMD-UHFFFAOYSA-N
InChI
InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)
Names and Synonyms
- Ada (Buffer) Synonym
- Glycine, N-(2-amino-2-oxoethyl)-N-(carboxymethyl)- Synonym
- Acetic acid, [(carbamoylmethyl)imino]di- Synonym
- N-(2-Amino-2-oxoethyl)-N-(carboxymethyl)glycine Synonym
- ADA Synonym
- N-(Carbamoylmethyl)iminodiacetic acid Synonym
- ADA (buffering agent) Synonym
- N-(2-Acetamido)-2-iminodiacetic acid Synonym
- N-(2-Acetamido)iminodiacetic acid Synonym
- N-(Carbamoylmethyl)iminodiacetatic acid Synonym
- (Carbamoylmethyl-carboxymethyl-amino)-acetic acid Synonym
- 2-[(Carbamoylmethyl)(carboxymethyl)amino]acetic acid Synonym
- 2-[(2-Amino-2-oxoethyl)-(carboxymethyl)amino]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.16 g/mol | CAS Common Chemistry |
| 190.15499999999997 g/mol | RDKit | |
| 190.155 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/ADA_(buffer) | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CN(CC(=O)O)CC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=QZTKDVCDBIDYMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(2-Acetamido)iminodiacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 121.92 Ų | RDKit |
| 109.84 Ų | chempirical lib | |
| LogP | -1.00713 | RDKit |
| -1.0071 | RDKit | |
| Molar Refractivity | 42.06710000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 190.05897142 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 190.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10N2O5.
