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Molecule
Sevelamer Hydrochloride
CAS: 152751-57-0 · C6H13Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 152751-57-0
- Molecular Formula
- C6H13Cl2NO
- Molecular Mass
- 186.08 g/mol
Identifiers
CAS Registry Number
152751-57-0
SMILES
C=CCN.Cl.ClCC1CO1
InChI Key
KHNXRSIBRKBJDI-UHFFFAOYSA-N
InChI
InChI=1S/C3H5ClO.C3H7N.ClH/c4-1-3-2-5-3;1-2-3-4;/h3H,1-2H2;2H,1,3-4H2;1H
Names and Synonyms
- Sevelamer Hydrochloride Synonym
- 2-Propen-1-amine, hydrochloride (1:1), polymer with 2-(chloromethyl)oxirane Synonym
- 2-Propen-1-amine, hydrochloride, polymer with (chloromethyl)oxirane Synonym
- Oxirane, (chloromethyl)-, polymer with 2-propen-1-amine hydrochloride Synonym
- Allylamine hydrochloride-epichlorhydrin copolymer Synonym
- Allylamine hydrochloride-epichlorohydrin copolymer Synonym
- RenaGel Synonym
- GT 16-026A Synonym
- Sevelamer hydrochloride Synonym
- Phosblock Synonym
- Tasermity Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.08 g/mol | CAS Common Chemistry |
| 186.08199999999997 g/mol | RDKit | |
| 186.082 g/mol | RDKit | |
| 186.076 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClCC1OC1.C=CCN | CAS Common Chemistry |
| InChI | InChI=1S/C3H5ClO.C3H7N.ClH/c4-1-3-2-5-3;1-2-3-4;/h3H,1-2H2;2H,1,3-4H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=KHNXRSIBRKBJDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sevelamer hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.55 Ų | RDKit |
| 35.25 Ų | chempirical lib | |
| LogP | 1.1769 | RDKit |
| Molar Refractivity | 46.959400000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 185.037419396 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 186.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13Cl2NO.
