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Acepromazine Maleate
CAS: 3598-37-6 | C23H26N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3598-37-6
Molecular Formula:
C23H26N2O5S
Molecular Mass:
442.54 g/mol
Names and Synonyms:
Acepromazine Maleate
Ethanone, 1-[10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl]-, (2Z)-2-butenedioate (1:1)
Ketone, 10-[3-(dimethylamino)propyl]phenothiazin-2-yl methyl, maleate (1:1)
Ethanone, 1-[10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl]-, (Z)-2-butenedioate (1:1)
Ketone, 10-[3-(dimethylamino)propyl]phenothiazin-2-yl methyl, maleate
Maleic acid, compd. with 10-(3-dimethylaminopropyl)phenothiazin-2-yl methyl ketone
Acepromazine maleate
Acepromazine monomaleate
Anatran
Notenzil
Plegicil
Soprontin
Acetylpromazine maleate
Atravet
Sedalin
Calmivet
Notensil
NSC 264522
Acetopromazine maleate salt
Calmo Neosan
Acepran
Identifiers:
SMILES:
CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.O=C(O)/C=CC(=O)O
InChI:
InChI=1S/C19H22N2OS.C4H4O4/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19;5-3(6)1-2-4(7)8/h4-5,7-10,13H,6,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
Key Properties
Melting Point
135-136 °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 |
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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 | 442.54 g/mol | CAS Common Chemistry |
| 442.5370000000001 g/mol | RDKit | |
| 442.1562429319999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)O.O=C(C1=CC=C2SC=3C=CC=CC3N(C2=C1)CCCN(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H22N2OS.C4H4O4/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19;5-3(6)1-2-4(7)8/h4-5,7-10,13H,6,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1- | CAS Common Chemistry |
| InChI Key | InChIKey=FQRHOOHLUYHMGG-BTJKTKAUSA-N | CAS Common Chemistry |
| Melting Point | 135-136 °C | CAS Common Chemistry |
| Name | Acepromazine maleate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 98.15000000000002 Ų | RDKit |
| LogP | 4.155400000000002 | RDKit |
| Molar Refractivity | 121.6001000000001 | RDKit |
