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Molecule
Propoxycarbazone Sodium
CAS: 181274-15-7 · C15H18N4NaO7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 181274-15-7
- Molecular Formula
- C15H18N4NaO7S
- Molecular Mass
- 421.39 g/mol
Identifiers
CAS Registry Number
181274-15-7
SMILES
CCCOc1nn(C(O)=NS(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C.[Na]
InChI Key
LNSXXOLAIATXPJ-UHFFFAOYSA-N
InChI
InChI=1S/C15H18N4O7S.Na/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3;/h5-8H,4,9H2,1-3H3,(H,17,21);
Names and Synonyms
- Propoxycarbazone Sodium Synonym
- Propoxycarbazone sodium Synonym
- Procarbazone sodium Synonym
- Attribut Synonym
- Benzoic acid, 2-[[[(4,5-dihydro-4-methyl-5-oxo-3-propoxy-1H-1,2,4-triazol-1-yl)carbonyl]amino]sulfonyl]-, methyl ester, sodium salt (1:1) Synonym
- Benzoic acid, 2-[[[(4,5-dihydro-4-methyl-5-oxo-3-propoxy-1H-1,2,4-triazol-1-yl)carbonyl]amino]sulfonyl]-, methyl ester, sodium salt Synonym
- BAY-MKH 6561 Synonym
- MKH 6561 Synonym
- Olympus Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 421.39 g/mol | CAS Common Chemistry |
| 421.3870000000002 g/mol | RDKit | |
| 421.387 g/mol | RDKit | |
| 422.388 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(OC)C=1C=CC=CC1S(=O)(=O)NC(=O)N2N=C(OCCC)N(C2=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H18N4O7S.Na/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3;/h5-8H,4,9H2,1-3H3,(H,17,21); | CAS Common Chemistry |
| InChI Key | InChIKey=LNSXXOLAIATXPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propoxycarbazone sodium | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 142.08 Ų | RDKit |
| LogP | -0.07259999999999911 | RDKit |
| -0.0726 | RDKit | |
| Molar Refractivity | 99.43710000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 421.07938919599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 421.39 g/mol. Edit any field — others recompute live.
