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Molecule
Budralazine
CAS: 36798-79-5 · C14H16N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 36798-79-5
- Molecular Formula
- C14H16N4
- Molecular Mass
- 240.31 g/mol
Identifiers
CAS Registry Number
36798-79-5
SMILES
CC(C)=CC(C)=NNc1nncc2ccccc12
InChI Key
DQGFCLJXYFXXIJ-UHFFFAOYSA-N
InChI
InChI=1S/C14H16N4/c1-10(2)8-11(3)16-18-14-13-7-5-4-6-12(13)9-15-17-14/h4-9H,1-3H3,(H,17,18)
Names and Synonyms
- Budralazine Common Name
- 3-Penten-2-one, 4-methyl-, 2-(1-phthalazinyl)hydrazone Synonym
- 1(2H)-Phthalazinone, (1,3-dimethyl-2-butenylidene)hydrazone Synonym
- DJ 1461 Synonym
- Budralazine Synonym
- Buterazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.31 g/mol | CAS Common Chemistry |
| 240.31000000000003 g/mol | RDKit | |
| Canonical SMILES | N=1N=C(NN=C(C=C(C)C)C)C=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H16N4/c1-10(2)8-11(3)16-18-14-13-7-5-4-6-12(13)9-15-17-14/h4-9H,1-3H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=DQGFCLJXYFXXIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132-133 °C | CAS Common Chemistry |
| Name | Budralazine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.17 Ų | RDKit |
| 49.11 Ų | chempirical lib | |
| LogP | 3.3838000000000017 | RDKit |
| 3.3838 | RDKit | |
| Molar Refractivity | 75.70070000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 240.13749651199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 240.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H16N4.
