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Molecule
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
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Basic Information
- CAS Registry Number
- 150399-21-6
- Molecular Formula
- C17H19N3Na2O8
- Molecular Mass
- 439.33 g/mol
Identifiers
CAS Registry Number
150399-21-6
SMILES
O.O.O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1.[Na].[Na]
InChI Key
IBRSMMVMVMCYCS-MVIJUDHYSA-N
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+;;;;
Names and Synonyms
- Benzoic Acid, 5-[(1E)-2-[4-[[(2-Carboxyethyl)Amino]Carbonyl]Phenyl]Diazenyl]-2-Hydroxy-, Sodium Salt, Hydrate (1:2:2) Systematic Name
- Benzoic acid, 5-[(1E)-2-[4-[[(2-carboxyethyl)amino]carbonyl]phenyl]diazenyl]-2-hydroxy-, sodium salt, hydrate (1:2:2) Synonym
- Benzoic acid, 5-[[4-[[(2-carboxyethyl)amino]carbonyl]phenyl]azo]-2-hydroxy-, disodium salt, dihydrate, (E)- Synonym
- Benzoic acid, 5-[(1E)-[4-[[(2-carboxyethyl)amino]carbonyl]phenyl]azo]-2-hydroxy-, disodium salt, dihydrate Synonym
- Balsalazide disodium hydrate Synonym
- Balsalazide disodium dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 439.33 g/mol | CAS Common Chemistry |
| 439.33200000000016 g/mol | RDKit | |
| 439.332 g/mol | RDKit | |
| 441.348 g/mol | chempirical lib | |
| 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 |
| 211.65 Ų | RDKit | |
| LogP | 0.29929999999999946 | RDKit |
| 0.2993 | RDKit | |
| Molar Refractivity | 109.0057 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 439.09675312799993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 439.33 g/mol. Edit any field — others recompute live.
