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Vatalanib
CAS: 212141-54-3 | C20H15ClN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
212141-54-3
Molecular Formula:
C20H15ClN4
Molecular Mass:
346.82 g/mol
Names and Synonyms:
Vatalanib
1-Phthalazinamine, N-(4-chlorophenyl)-4-(4-pyridinylmethyl)-
N-(4-Chlorophenyl)-4-(4-pyridinylmethyl)-1-phthalazinamine
CGP 79787
Vatalanib
Pynasunate
Vatalinib
Identifiers:
SMILES:
Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChI:
InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)
Key Properties
Melting Point
209-212 °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 | 346.82 g/mol | CAS Common Chemistry |
| 346.8210000000001 g/mol | RDKit | |
| 346.09852416 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(C=C1)NC2=NN=C(C=3C=CC=CC23)CC=4C=CN=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25) | CAS Common Chemistry |
| InChI Key | InChIKey=YCOYDOIWSSHVCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209-212 °C | CAS Common Chemistry |
| Name | Vatalanib | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 50.7 Ų | RDKit |
| LogP | 5.012600000000003 | RDKit |
| Molar Refractivity | 101.3157 | RDKit |
