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Meptazinol Hydrochloride
CAS: 59263-76-2 | C15H24ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59263-76-2
Molecular Formula:
C15H24ClNO
Molecular Mass:
269.82 g/mol
Names and Synonyms:
Meptazinol Hydrochloride
Phenol, 3-(3-ethylhexahydro-1-methyl-1H-azepin-3-yl)-, hydrochloride (1:1)
Phenol, 3-(3-ethylhexahydro-1-methyl-1H-azepin-3-yl)-, hydrochloride
Meptazinol hydrochloride
Meptamizol hydrochloride
Wy 22811
IL 22811 HCl
Wy 22811 HCl
Meptid
Identifiers:
SMILES:
CCC1(c2cccc(O)c2)CCCCN(C)C1.Cl
InChI:
InChI=1S/C15H23NO.ClH/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13;/h6-8,11,17H,3-5,9-10,12H2,1-2H3;1H
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 | 269.82 g/mol | CAS Common Chemistry |
| 269.81599999999986 g/mol | RDKit | |
| 269.154642068 g/mol | RDKit | |
| Canonical SMILES | Cl.OC1=CC=CC(=C1)C2(CN(C)CCCC2)CC | CAS Common Chemistry |
| InChI | InChI=1S/C15H23NO.ClH/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13;/h6-8,11,17H,3-5,9-10,12H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=MPJUSISYVXABBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Meptazinol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| LogP | 3.577500000000003 | RDKit |
| Molar Refractivity | 78.67180000000005 | RDKit |
