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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
Names and Synonyms:
Budralazine
3-Penten-2-one, 4-methyl-, 2-(1-phthalazinyl)hydrazone
1(2H)-Phthalazinone, (1,3-dimethyl-2-butenylidene)hydrazone
DJ 1461
Budralazine
Buterazine
Identifiers:
SMILES:
CC(C)=CC(C)=NNc1nncc2ccccc12
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)
Key Properties
Melting Point
132-133 °C
CAS Common Chemistry
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 | 240.31 g/mol | CAS Common Chemistry |
| 240.31000000000003 g/mol | RDKit | |
| 240.13749651199998 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 |
| LogP | 3.3838000000000017 | RDKit |
| Molar Refractivity | 75.70070000000004 | RDKit |
