Back to Search
Molecule
N-(2-Carboxyphenyl)Glycine
CAS: 612-42-0 · C9H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 612-42-0
- Molecular Formula
- C9H9NO4
- Molecular Mass
- 195.17 g/mol
Identifiers
CAS Registry Number
612-42-0
SMILES
O=C(O)CNc1ccccc1C(=O)O
InChI Key
PJUXPMVQAZLJEX-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c11-8(12)5-10-7-4-2-1-3-6(7)9(13)14/h1-4,10H,5H2,(H,11,12)(H,13,14)
Names and Synonyms
- N-(2-Carboxyphenyl)Glycine Common Name
- Benzoic acid, 2-[(carboxymethyl)amino]- Synonym
- Anthranilic acid, N-(carboxymethyl)- Synonym
- 2-[(Carboxymethyl)amino]benzoic acid Synonym
- N-(Carboxymethyl)anthranilic acid Synonym
- N-(2-Carboxyphenyl)glycine Synonym
- NSC 80600 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.17 g/mol | CAS Common Chemistry |
| 195.17399999999998 g/mol | RDKit | |
| 195.174 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1NCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO4/c11-8(12)5-10-7-4-2-1-3-6(7)9(13)14/h1-4,10H,5H2,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=PJUXPMVQAZLJEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218 °C | CAS Common Chemistry |
| Name | N-(2-Carboxyphenyl)glycine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.63000000000001 Ų | RDKit |
| 86.63 Ų | RDKit | |
| LogP | 0.8813000000000002 | RDKit |
| 0.8813 | RDKit | |
| Molar Refractivity | 49.52680000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 195.053157768 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
Convert
Quick conversion
MW = 195.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO4.
5-Ethyl-2,3-Pyridinedicarboxylic Acid
CAS 102268-15-5
Acetic acid, 2-(benzoylamino)-2-hydroxy-
CAS 16555-77-4
Benzenepropanoic acid, 4-nitro-
CAS 16642-79-8
Benzeneacetic acid, α-methyl-4-nitro-
CAS 19910-33-9
Benzeneacetic acid, 2-methyl-3-nitro-
CAS 23876-15-5
Benzoic Acid, 3-Methyl-4-Nitro-, Methyl Ester
CAS 24078-21-5
