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Molecule
Aspirin Arginine Salt
CAS: 37466-21-0 · C15H22N4O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37466-21-0
- Molecular Formula
- C15H22N4O6
- Molecular Mass
- 354.36 g/mol
Identifiers
CAS Registry Number
37466-21-0
SMILES
CC(=O)Oc1ccccc1C(=O)O.N=C(N)NCCC[C@H](N)C(=O)O
InChI Key
FXXXGQLMXDIPQA-VWMHFEHESA-N
InChI
InChI=1S/C9H8O4.C6H14N4O2/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;7-4(5(11)12)2-1-3-10-6(8)9/h2-5H,1H3,(H,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1
Names and Synonyms
- Aspirin Arginine Salt Common Name
- L-Arginine, 2-(acetyloxy)benzoate (1:1) Synonym
- L-Arginine, mono[2-(acetyloxy)benzoate] Synonym
- Benzoic acid, 2-(acetyloxy)-, compd. with L-arginine (1:1) Synonym
- L-Arginine acetylsalicylate salt (1:1) Synonym
- L-Arginine acetylsalicylate Synonym
- Arginine acetylsalicylate Synonym
- Aspirin arginine salt Synonym
- (S)-2-Amino-5-guanidinopentanoic acid compound with 2-acetoxybenzoic acid (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.36 g/mol | CAS Common Chemistry |
| 354.3630000000001 g/mol | RDKit | |
| 354.363 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1OC(=O)C.O=C(O)C(N)CCCNC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O4.C6H14N4O2/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;7-4(5(11)12)2-1-3-10-6(8)9/h2-5H,1H3,(H,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FXXXGQLMXDIPQA-VWMHFEHESA-N | CAS Common Chemistry |
| Name | Aspirin arginine salt | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 188.82 Ų | RDKit |
| 176.97 Ų | chempirical lib | |
| LogP | -0.0283299999999993 | RDKit |
| -0.0283 | RDKit | |
| Molar Refractivity | 89.47230000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 354.153934424 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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.
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MW = 354.36 g/mol. Edit any field — others recompute live.
