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Carbasalate Calcium
CAS: 5749-67-7 | C10H12CaN2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5749-67-7
Molecular Formula:
C10H12CaN2O5
Molecular Mass:
280.29 g/mol
Names and Synonyms:
Carbasalate Calcium
Benzoic acid, 2-(acetyloxy)-, calcium salt, compd. with urea (2:1:2)
Salicylic acid acetate, calcium salt, compd. with urea (1:1)
Benzoic acid, 2-(acetyloxy)-, calcium salt, compd. with urea (1:1)
Urea, compd. with salicylic acid acetate calcium salt (1:1)
Urea, compd. with calcium bis[2-(acetyloxy)benzoate] (1:1)
Calcium carbaspirin
Iromin
Omegin
Urea calcium acetylsalicylate
Calurin
Carbasalate calcium
Calpirinsan
Soluspan
Calcium carbasalate
Calcium acetyl salicylate carbamide
Ursinus
Carbaspirin calcium
Alcacyl
Solupsan
Acetylsalicylic acid calcium salt complex with urea
Identifiers:
SMILES:
CC(=O)Oc1ccccc1C(=O)O.N=C(N)O.[Ca]
InChI:
InChI=1S/C9H8O4.CH4N2O.Ca/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;2-1(3)4;/h2-5H,1H3,(H,11,12);(H4,2,3,4);
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 | 280.29 g/mol | CAS Common Chemistry |
| 280.293 g/mol | RDKit | |
| 280.037212464 g/mol | RDKit | |
| Canonical SMILES | [Ca].O=C(N)N.O=C(O)C=1C=CC=CC1OC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O4.CH4N2O.Ca/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;2-1(3)4;/h2-5H,1H3,(H,11,12);(H4,2,3,4); | CAS Common Chemistry |
| InChI Key | InChIKey=LWUQBSVJOMGTOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Carbasalate calcium | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 133.70000000000002 Ų | RDKit |
| LogP | 0.36717000000000033 | RDKit |
| Molar Refractivity | 65.00720000000001 | RDKit |
