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Pyrilamine Maleate
CAS: 59-33-6 | C21H27N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59-33-6
Molecular Formula:
C21H27N3O5
Molecular Weight:
401.46300000000014 g/mol
Names and Synonyms:
Pyrilamine Maleate
1,2-Ethanediamine, N1-[(4-methoxyphenyl)methyl]-N2,N2-dimethyl-N1-2-pyridinyl-, (2Z)-2-butenedioate (1:1)
Pyridine, 2-[[2-(dimethylamino)ethyl](p-methoxybenzyl)amino]-, maleate (1:1)
1,2-Ethanediamine, N-[(4-methoxyphenyl)methyl]-N′,N′-dimethyl-N-2-pyridinyl-, (Z)-2-butenedioate (1:1)
1,2-Ethanediamine, N-[(4-methoxyphenyl)methyl]-N′,N′-dimethyl-N-2-pyridinyl-, (2Z)-2-butenedioate (1:1)
AH
Anisopyradamine
Neo-Antergan maleate
Anthisan maleate
Antihist
Diaminide maleate
2-[[2-(Dimethylamino)ethyl](p-methoxybenzyl)amino]pyridine Bimaleate
2-[(2-Dimethylaminoethyl)(p-methoxybenzyl)amino]-pyridine maleate
Mepyramine maleate
N-p-Methoxybenzyl-N′,N′-dimethyl-N-α-pyridylethylenediamine maleate
Minihist
Neoantergan maleate
Paramal
Paraminyl maleate
Pymafed
Pyra Maleate
Pyranilamine maleate
Pyraninyl
Pyranisamine maleate
Pyrilamine maleate
Renstamin
Stangen maleate
Statomin maleate
Thylogen maleate
Mepyramine hydrogen maleinate
Prefrin A
Thylogen
Histapyran
Pyramal
Parmal
Paraminyl
Antamine
Histalon
Histalet Forte
Histan
Histatex
Histavet P
Enrumay
Antisan
Stangen
Stamine
NSC 3604
Identifiers:
SMILES:
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1.O=C(O)/C=CC(=O)O
InChI:
InChI=1S/C17H23N3O.C4H4O4/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15;5-3(6)1-2-4(7)8/h4-11H,12-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 401.46 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C=CC(=O)O.N=1C=CC=CC1N(CC2=CC=C(OC)C=C2)CCN(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C17H23N3O.C4H4O4/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15;5-3(6)1-2-4(7)8/h4-11H,12-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1- None | Legacy Database |
| cas-inchi-key | InChIKey=JXYWFNAQESKDNC-BTJKTKAUSA-N None | Legacy Database |
| cas-melting-point | 100-101 °C None | Legacy Database |
| cas-name | Pyrilamine maleate None | Legacy Database |
| LogP | 2.3702000000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 401.46300000000014 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 401.1950709639999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 29 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 9 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 103.2 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 111.2466000000001 | RDKit |
