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Molecule
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
Identifiers
CAS Registry Number
341028-37-3
SMILES
Cc1sc[n+](CC(=O)c2ccccc2)c1C.[Cl-]
InChI Key
MKOMESMZHZNBIZ-UHFFFAOYSA-M
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
Names and Synonyms
- Alagebrium Chloride Synonym
- Thiazolium, 4,5-dimethyl-3-(2-oxo-2-phenylethyl)-, chloride (1:1) Synonym
- Thiazolium, 4,5-dimethyl-3-(2-oxo-2-phenylethyl)-, chloride Synonym
- ALT 711 Synonym
- Alagebrium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.78 g/mol | CAS Common Chemistry |
| 267.781 g/mol | RDKit | |
| 269.664 g/mol | chempirical lib | |
| 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 |
| -0.4607 | RDKit | |
| Molar Refractivity | 64.76050000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| Exact Mass | 267.048462748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 267.78 g/mol. Edit any field — others recompute live.
