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Sevelamer Carbonate
CAS: 845273-93-0 | C7H14ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
845273-93-0
Molecular Formula:
C7H14ClNO4
Molecular Mass:
211.64 g/mol
Names and Synonyms:
Sevelamer Carbonate
Carbonic acid, compd. with 2-(chloromethyl)oxirane polymer with 2-propen-1-amine
Carbonic acid, compd. with (chloromethyl)oxirane polymer with 2-propen-1-amine
Sevelamer carbonate
GT 335-012
Renvela
Genz 644470
Identifiers:
SMILES:
C=CCN.ClCC1CO1.O=C(O)O
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)
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 | 211.64 g/mol | CAS Common Chemistry |
| 211.64499999999998 g/mol | RDKit | |
| 211.061135608 g/mol | RDKit | |
| 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 |
| LogP | 0.9775 | RDKit |
| Molar Refractivity | 50.365000000000016 | RDKit |
