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Benzoic Acid, 5-[(1E)-2-[4-[[(2-Carboxyethyl)Amino]Carbonyl]Phenyl]Diazenyl]-2-Hydroxy-, Sodium Salt, Hydrate (1:2:2)
CAS: 150399-21-6 | C17H19N3Na2O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
150399-21-6
Molecular Formula:
C17H19N3Na2O8
Molecular Mass:
439.33 g/mol
Names and Synonyms:
Benzoic Acid, 5-[(1E)-2-[4-[[(2-Carboxyethyl)Amino]Carbonyl]Phenyl]Diazenyl]-2-Hydroxy-, Sodium Salt, Hydrate (1:2:2)
Benzoic acid, 5-[(1E)-2-[4-[[(2-carboxyethyl)amino]carbonyl]phenyl]diazenyl]-2-hydroxy-, sodium salt, hydrate (1:2:2)
Benzoic acid, 5-[[4-[[(2-carboxyethyl)amino]carbonyl]phenyl]azo]-2-hydroxy-, disodium salt, dihydrate, (E)-
Benzoic acid, 5-[(1E)-[4-[[(2-carboxyethyl)amino]carbonyl]phenyl]azo]-2-hydroxy-, disodium salt, dihydrate
Balsalazide disodium hydrate
Balsalazide disodium dihydrate
Identifiers:
SMILES:
O.O.O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1.[Na].[Na]
InChI:
InChI=1S/C17H15N3O6.2Na.2H2O/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23;;;;/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26);;;2*1H2/b20-19+;;;;
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 | 439.33 g/mol | CAS Common Chemistry |
| 439.33200000000016 g/mol | RDKit | |
| 439.09675312799993 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C1=CC(N=NC2=CC=C(C=C2)C(=O)NCCC(=O)O)=CC=C1O.O | CAS Common Chemistry |
| InChI | InChI=1S/C17H15N3O6.2Na.2H2O/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23;;;;/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26);;;2*1H2/b20-19+;;;; | CAS Common Chemistry |
| InChI Key | InChIKey=IBRSMMVMVMCYCS-MVIJUDHYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 5-[(1E)-2-[4-[[(2-carboxyethyl)amino]carbonyl]phenyl]diazenyl]-2-hydroxy-, sodium salt, hydrate (1:2:2) | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 211.64999999999998 Ų | RDKit |
| LogP | 0.29929999999999946 | RDKit |
| Molar Refractivity | 109.0057 | RDKit |
