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Molecule
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
Identifiers
CAS Registry Number
212141-54-3
SMILES
Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChI Key
YCOYDOIWSSHVCK-UHFFFAOYSA-N
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)
Names and Synonyms
- Vatalanib Synonym
- 1-Phthalazinamine, N-(4-chlorophenyl)-4-(4-pyridinylmethyl)- Synonym
- N-(4-Chlorophenyl)-4-(4-pyridinylmethyl)-1-phthalazinamine Synonym
- CGP 79787 Synonym
- Vatalanib Synonym
- Pynasunate Synonym
- Vatalinib Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.82 g/mol | CAS Common Chemistry |
| 346.8210000000001 g/mol | RDKit | |
| 346.821 g/mol | RDKit | |
| 346.818 g/mol | chempirical lib | |
| 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 |
| 49.11 Ų | chempirical lib | |
| LogP | 5.012600000000003 | RDKit |
| 5.0126 | RDKit | |
| Molar Refractivity | 101.3157 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.05 | RDKit |
| Exact Mass | 346.09852416 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 |
|---|
200 ppm
180
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20
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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 = 346.82 g/mol. Edit any field — others recompute live.
