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Molecule
Flupirtine Maleate
CAS: 75507-68-5 · C19H21FN4O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75507-68-5
- Molecular Formula
- C19H21FN4O6
- Molecular Mass
- 420.40 g/mol
Identifiers
CAS Registry Number
75507-68-5
SMILES
CCOC(O)=Nc1ccc(=NCc2ccc(F)cc2)[nH]c1N.O=C(O)/C=CC(=O)O
InChI Key
DPYIXBFZUMCMJM-BTJKTKAUSA-N
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-
Names and Synonyms
- Flupirtine Maleate Common Name
- Carbamic acid, N-[2-amino-6-[[(4-fluorophenyl)methyl]amino]-3-pyridinyl]-, ethyl ester, (2Z)-2-butenedioate (1:1) Synonym
- Carbamic acid, [2-amino-6-[[(4-fluorophenyl)methyl]amino]-3-pyridinyl]-, ethyl ester, (Z)-2-butenedioate (1:1) Synonym
- Carbamic acid, [2-amino-6-[[(4-fluorophenyl)methyl]amino]-3-pyridinyl]-, ethyl ester, (2Z)-2-butenedioate (1:1) Synonym
- Flupirtine maleate Synonym
- W 2964M Synonym
- Efiret Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 420.40 g/mol | CAS Common Chemistry |
| 420.3970000000001 g/mol | RDKit | |
| 420.397 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 |
| 170.59 Ų | RDKit | |
| 166.8 Ų | chempirical lib | |
| LogP | 2.1306999999999996 | RDKit |
| 2.1307 | RDKit | |
| Molar Refractivity | 106.63350000000008 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1579 | RDKit |
| 0.16 | chempirical lib | |
| Exact Mass | 420.14451261199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 420.40 g/mol. Edit any field — others recompute live.
