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Molecule
Balsalazide
CAS: 80573-04-2 · C17H15N3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80573-04-2
- Molecular Formula
- C17H15N3O6
- Molecular Mass
- 357.32 g/mol
Identifiers
CAS Registry Number
80573-04-2
SMILES
O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1
InChI Key
IPOKCKJONYRRHP-FMQUCBEESA-N
InChI
InChI=1S/C17H15N3O6/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)/b20-19+
Names and Synonyms
- Balsalazide Synonym
- Benzoic acid, 5-[(1E)-2-[4-[[(2-carboxyethyl)amino]carbonyl]phenyl]diazenyl]-2-hydroxy- Synonym
- Benzoic acid, 5-[[4-[[(2-carboxyethyl)amino]carbonyl]phenyl]azo]-2-hydroxy-, (E)- Synonym
- Benzoic acid, 5-[(1E)-[4-[[(2-carboxyethyl)amino]carbonyl]phenyl]azo]-2-hydroxy- Synonym
- 5-[(1E)-2-[4-[[(2-Carboxyethyl)amino]carbonyl]phenyl]diazenyl]-2-hydroxybenzoic acid Synonym
- Balsalazide Synonym
- Colazide Synonym
- Balsalazida Synonym
- Balsalazido Synonym
- Balsalazidum Synonym
- Giazo Synonym
- Colaza Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.32 g/mol | CAS Common Chemistry |
| 357.3220000000001 g/mol | RDKit | |
| 357.322 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(N=NC2=CC=C(C=C2)C(=O)NCCC(=O)O)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C17H15N3O6/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)/b20-19+ | CAS Common Chemistry |
| InChI Key | InChIKey=IPOKCKJONYRRHP-FMQUCBEESA-N | CAS Common Chemistry |
| Name | Balsalazide | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 148.65 Ų | RDKit |
| LogP | 2.7103 | RDKit |
| Molar Refractivity | 90.27010000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 357.0960852 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 357.32 g/mol. Edit any field — others recompute live.
