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Molecule
Sevelamer Carbonate
CAS: 845273-93-0 · C7H14ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 845273-93-0
- Molecular Formula
- C7H14ClNO4
- Molecular Mass
- 211.64 g/mol
Identifiers
CAS Registry Number
845273-93-0
SMILES
C=CCN.ClCC1CO1.O=C(O)O
InChI Key
PADGNZFOVSZIKZ-UHFFFAOYSA-N
InChI
InChI=1S/C3H5ClO.C3H7N.CH2O3/c4-1-3-2-5-3;1-2-3-4;2-1(3)4/h3H,1-2H2;2H,1,3-4H2;(H2,2,3,4)
Names and Synonyms
- Sevelamer Carbonate Common Name
- Carbonic acid, compd. with 2-(chloromethyl)oxirane polymer with 2-propen-1-amine Synonym
- Carbonic acid, compd. with (chloromethyl)oxirane polymer with 2-propen-1-amine Synonym
- Sevelamer carbonate Synonym
- GT 335-012 Synonym
- Renvela Synonym
- Genz 644470 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.64 g/mol | CAS Common Chemistry |
| 211.64499999999998 g/mol | RDKit | |
| 211.645 g/mol | RDKit | |
| 211.642 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)O.ClCC1OC1.C=CCN | CAS Common Chemistry |
| InChI | InChI=1S/C3H5ClO.C3H7N.CH2O3/c4-1-3-2-5-3;1-2-3-4;2-1(3)4/h3H,1-2H2;2H,1,3-4H2;(H2,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=PADGNZFOVSZIKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sevelamer carbonate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 96.08 Ų | RDKit |
| 92.78 Ų | chempirical lib | |
| LogP | 0.9775 | RDKit |
| Molar Refractivity | 50.365000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 211.061135608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 211.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14ClNO4.
