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Flupirtine Maleate
CAS: 75507-68-5 | C19H21FN4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75507-68-5
Molecular Formula:
C19H21FN4O6
Molecular Mass:
420.40 g/mol
Names and Synonyms:
Flupirtine Maleate
Carbamic acid, N-[2-amino-6-[[(4-fluorophenyl)methyl]amino]-3-pyridinyl]-, ethyl ester, (2Z)-2-butenedioate (1:1)
Carbamic acid, [2-amino-6-[[(4-fluorophenyl)methyl]amino]-3-pyridinyl]-, ethyl ester, (Z)-2-butenedioate (1:1)
Carbamic acid, [2-amino-6-[[(4-fluorophenyl)methyl]amino]-3-pyridinyl]-, ethyl ester, (2Z)-2-butenedioate (1:1)
Flupirtine maleate
W 2964M
Efiret
Identifiers:
SMILES:
CCOC(O)=Nc1ccc(=NCc2ccc(F)cc2)[nH]c1N.O=C(O)/C=CC(=O)O
InChI:
InChI=1S/C15H17FN4O2.C4H4O4/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;5-3(6)1-2-4(7)8/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1-
Key Properties
Melting Point
175.5-176 °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 | 420.40 g/mol | CAS Common Chemistry |
| 420.3970000000001 g/mol | RDKit | |
| 420.14451261199997 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)O.O=C(OCC)NC1=CC=C(N=C1N)NCC2=CC=C(F)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H17FN4O2.C4H4O4/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;5-3(6)1-2-4(7)8/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1- | CAS Common Chemistry |
| InChI Key | InChIKey=DPYIXBFZUMCMJM-BTJKTKAUSA-N | CAS Common Chemistry |
| Melting Point | 175.5-176 °C | CAS Common Chemistry |
| Name | Flupirtine maleate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 170.58999999999997 Ų | RDKit |
| LogP | 2.1306999999999996 | RDKit |
| Molar Refractivity | 106.63350000000008 | RDKit |
