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Alagebrium Chloride
CAS: 341028-37-3 | C13H14ClNOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
341028-37-3
Molecular Formula:
C13H14ClNOS
Molecular Mass:
267.78 g/mol
Names and Synonyms:
Alagebrium Chloride
Thiazolium, 4,5-dimethyl-3-(2-oxo-2-phenylethyl)-, chloride (1:1)
Thiazolium, 4,5-dimethyl-3-(2-oxo-2-phenylethyl)-, chloride
ALT 711
Alagebrium chloride
Identifiers:
SMILES:
Cc1sc[n+](CC(=O)c2ccccc2)c1C.[Cl-]
InChI:
InChI=1S/C13H14NOS.ClH/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12;/h3-7,9H,8H2,1-2H3;1H/q+1;/p-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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.78 g/mol | CAS Common Chemistry |
| 267.781 g/mol | RDKit | |
| 267.048462748 g/mol | RDKit | |
| Canonical SMILES | [Cl-].O=C(C=1C=CC=CC1)C[N+]2=CSC(=C2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H14NOS.ClH/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12;/h3-7,9H,8H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=MKOMESMZHZNBIZ-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Alagebrium chloride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.95 Ų | RDKit |
| LogP | -0.46066000000000007 | RDKit |
| Molar Refractivity | 64.76050000000004 | RDKit |
