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Molecule
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
Identifiers
CAS Registry Number
5749-67-7
SMILES
CC(=O)Oc1ccccc1C(=O)O.N=C(N)O.[Ca]
InChI Key
LWUQBSVJOMGTOY-UHFFFAOYSA-N
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);
Names and Synonyms
- Carbasalate Calcium Common Name
- Benzoic acid, 2-(acetyloxy)-, calcium salt, compd. with urea (2:1:2) Synonym
- Salicylic acid acetate, calcium salt, compd. with urea (1:1) Synonym
- Benzoic acid, 2-(acetyloxy)-, calcium salt, compd. with urea (1:1) Synonym
- Urea, compd. with salicylic acid acetate calcium salt (1:1) Synonym
- Urea, compd. with calcium bis[2-(acetyloxy)benzoate] (1:1) Synonym
- Calcium carbaspirin Synonym
- Iromin Synonym
- Omegin Synonym
- Urea calcium acetylsalicylate Synonym
- Calurin Synonym
- Carbasalate calcium Synonym
- Calpirinsan Synonym
- Soluspan Synonym
- Calcium carbasalate Synonym
- Calcium acetyl salicylate carbamide Synonym
- Ursinus Synonym
- Carbaspirin calcium Synonym
- Alcacyl Synonym
- Solupsan Synonym
- Acetylsalicylic acid calcium salt complex with urea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.29 g/mol | CAS Common Chemistry |
| 280.293 g/mol | RDKit | |
| 282.309 g/mol | chempirical lib | |
| 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 |
| 133.7 Ų | RDKit | |
| 121.85 Ų | chempirical lib | |
| LogP | 0.36717000000000033 | RDKit |
| 0.3672 | RDKit | |
| Molar Refractivity | 65.00720000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 280.037212464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 280.29 g/mol. Edit any field — others recompute live.
