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Aspisol
CAS: 62952-06-1 | C15H22N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62952-06-1
Molecular Formula:
C15H22N2O6
Molecular Mass:
326.35 g/mol
Names and Synonyms:
Aspisol
Lysine, 2-(acetyloxy)benzoate (1:1)
DL-Lysine, mono[2-(acetyloxy)benzoate]
Lysine, mono[2-(acetyloxy)benzoate]
Benzoic acid, 2-(acetyloxy)-, compd. with DL-lysine (1:1)
Benzoic acid, 2-(acetyloxy)-, compd. with lysine (1:1)
Aspisol
Acetylsalicylic acid DL-lysine salt
Venopirin
Aspirisine
Lysine acetylsalicylate
Acetylsalicylic acid lysine salt
DL-Lysine acetylsalicylate
Egicalm
Solpirin
Aspegic
Aspirin lysine salt
Vetalgine
Cogla
Laboprin
Acelysin
Atselizin
Acetylsalicylic acid dl-lysine salt
Quinvet
Lysine monosalicylate acetate
Vetalgina
Aspidol
Lysal
Aspirin DL-lysine
LAS
Delgesic
Acelysine
Asalis
Aspirin-dl-lysine
DL-Lysine aspirin salt
o-Acetylsalicylic acid D,L-lysine salt
2,6-diaminohexanoic acid compound with 2-acetoxybenzoic acid (1:1)
Lysini racemici acetylsalicylase
Identifiers:
SMILES:
CC(=O)Oc1ccccc1C(=O)O.NCCCCC(N)C(=O)O
InChI:
InChI=1S/C9H8O4.C6H14N2O2/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;7-4-2-1-3-5(8)6(9)10/h2-5H,1H3,(H,11,12);5H,1-4,7-8H2,(H,9,10)
Key Properties
Melting Point
155 °C
CAS Common Chemistry
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 | 326.35 g/mol | CAS Common Chemistry |
| 326.349 g/mol | RDKit | |
| 326.14778642399995 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1OC(=O)C.O=C(O)C(N)CCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O4.C6H14N2O2/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;7-4-2-1-3-5(8)6(9)10/h2-5H,1H3,(H,11,12);5H,1-4,7-8H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=JJBCTCGUOQYZHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155 °C | CAS Common Chemistry |
| Name | Aspisol | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 152.94 Ų | RDKit |
| LogP | 0.8374000000000006 | RDKit |
| Molar Refractivity | 83.22690000000004 | RDKit |
