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Molecule
Erlotinib Hydrochloride
CAS: 183319-69-9 · C22H24ClN3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 183319-69-9
- Molecular Formula
- C22H24ClN3O4
- Molecular Mass
- 429.90 g/mol
Identifiers
CAS Registry Number
183319-69-9
SMILES
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cl
InChI Key
GTTBEUCJPZQMDZ-UHFFFAOYSA-N
InChI
InChI=1S/C22H23N3O4.ClH/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1H
Names and Synonyms
- Erlotinib Hydrochloride Common Name
- Erlotinib hydrochloride Synonym
- 4-Quinazolinamine, N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-, hydrochloride (1:1) Synonym
- 4-Quinazolinamine, N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-, monohydrochloride Synonym
- CP 358774 Synonym
- OSI 774 Synonym
- Tarceva Synonym
- 6,7-Bis(2-methoxyethoxy)-4-(3-ethynylanilino)quinazoline hydrochloride Synonym
- [6,7-Bis(2-methoxyethoxy)quinazolin-4-yl]-(3-ethynylphenyl)amine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 429.90 g/mol | CAS Common Chemistry |
| 429.90400000000017 g/mol | RDKit | |
| 429.904 g/mol | RDKit | |
| 429.901 g/mol | chempirical lib | |
| Canonical SMILES | Cl.C#CC1=CC=CC(=C1)NC=2N=CN=C3C=C(OCCOC)C(OCCOC)=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C22H23N3O4.ClH/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1H | CAS Common Chemistry |
| InChI Key | InChIKey=GTTBEUCJPZQMDZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 219-221 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Erlotinib hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 74.73000000000002 Ų | RDKit |
| 74.73 Ų | RDKit | |
| 73.67 Ų | chempirical lib | |
| LogP | 3.8269000000000033 | RDKit |
| 3.8269 | RDKit | |
| Molar Refractivity | 119.18770000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 429.1455339279999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 429.90 g/mol. Edit any field — others recompute live.
