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Molecule
Lergefin
CAS: 3505-38-2 · C20H23ClN2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3505-38-2
- Molecular Formula
- C20H23ClN2O5
- Molecular Mass
- 406.87 g/mol
Identifiers
CAS Registry Number
3505-38-2
SMILES
CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=CC(=O)O
InChI Key
GVNWHCVWDRNXAZ-BTJKTKAUSA-N
InChI
InChI=1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
Names and Synonyms
- Lergefin Synonym
- NSC 62362 Synonym
- Carbinoxamine Maleate Synonym
- Ethanamine, 2-[(4-chlorophenyl)-2-pyridinylmethoxy]-N,N-dimethyl-, (2Z)-2-butenedioate (1:1) Synonym
- Pyridine, 2-[p-chloro-α-[2-(dimethylamino)ethoxy]benzyl]-, maleate (1:1) Synonym
- Ethanamine, 2-[(4-chlorophenyl)-2-pyridinylmethoxy]-N,N-dimethyl-, (Z)-2-butenedioate (1:1) Synonym
- Allergefon maleate Synonym
- Carbinoxamine maleate Synonym
- 2-[p-Chloro-α-[2-(dimethylamino)ethoxy]benzyl]pyridine Bimaleate Synonym
- 2-[p-Chloro-α-[2-(dimethylamino)ethoxy]benzyl]pyridine maleate Synonym
- Clistine Maleate Synonym
- Paracarbinoxamine maleate Synonym
- Cliston Synonym
- Clistin Synonym
- Rondec DM Synonym
- Polistin T-Caps Synonym
- Hislosine Synonym
- Allergefon Synonym
- Rondec Synonym
- Ciberon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.87 g/mol | CAS Common Chemistry |
| 406.8660000000001 g/mol | RDKit | |
| 406.866 g/mol | RDKit | |
| 406.863 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=CC(=O)O.ClC1=CC=C(C=C1)C(OCCN(C)C)C2=NC=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1- | CAS Common Chemistry |
| InChI Key | InChIKey=GVNWHCVWDRNXAZ-BTJKTKAUSA-N | CAS Common Chemistry |
| Melting Point | 117-119 °C | CAS Common Chemistry |
| Name | Carbinoxamine maleate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 99.96 Ų | RDKit |
| 99.2 Ų | chempirical lib | |
| LogP | 3.1144000000000007 | RDKit |
| 3.1144 | RDKit | |
| 3.16 | chempirical lib | |
| Molar Refractivity | 106.4496000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 406.12954951599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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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.
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MW = 406.87 g/mol. Edit any field — others recompute live.
