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Propoxycarbazone Sodium
CAS: 181274-15-7 | C15H18N4NaO7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
181274-15-7
Molecular Formula:
C15H18N4NaO7S
Molecular Mass:
421.39 g/mol
Names and Synonyms:
Propoxycarbazone Sodium
Propoxycarbazone sodium
Procarbazone sodium
Attribut
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)
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
BAY-MKH 6561
MKH 6561
Olympus
Identifiers:
SMILES:
CCCOc1nn(C(O)=NS(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C.[Na]
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);
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 | 421.39 g/mol | CAS Common Chemistry |
| 421.3870000000002 g/mol | RDKit | |
| 421.07938919599997 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 99.43710000000006 | RDKit |
