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Molecule
Aspisol
CAS: 62952-06-1 · C15H22N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62952-06-1
- Molecular Formula
- C15H22N2O6
- Molecular Mass
- 326.35 g/mol
Identifiers
CAS Registry Number
62952-06-1
SMILES
CC(=O)Oc1ccccc1C(=O)O.NCCCCC(N)C(=O)O
InChI Key
JJBCTCGUOQYZHK-UHFFFAOYSA-N
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)
Names and Synonyms
- Aspisol Common Name
- Lysine, 2-(acetyloxy)benzoate (1:1) Synonym
- DL-Lysine, mono[2-(acetyloxy)benzoate] Synonym
- Lysine, mono[2-(acetyloxy)benzoate] Synonym
- Benzoic acid, 2-(acetyloxy)-, compd. with DL-lysine (1:1) Synonym
- Benzoic acid, 2-(acetyloxy)-, compd. with lysine (1:1) Synonym
- Aspisol Synonym
- Acetylsalicylic acid DL-lysine salt Synonym
- Venopirin Synonym
- Aspirisine Synonym
- Lysine acetylsalicylate Synonym
- Acetylsalicylic acid lysine salt Synonym
- DL-Lysine acetylsalicylate Synonym
- Egicalm Synonym
- Solpirin Synonym
- Aspegic Synonym
- Aspirin lysine salt Synonym
- Vetalgine Synonym
- Cogla Synonym
- Laboprin Synonym
- Acelysin Synonym
- Atselizin Synonym
- Acetylsalicylic acid dl-lysine salt Synonym
- Quinvet Synonym
- Lysine monosalicylate acetate Synonym
- Vetalgina Synonym
- Aspidol Synonym
- Lysal Synonym
- Aspirin DL-lysine Synonym
- LAS Synonym
- Delgesic Synonym
- Acelysine Synonym
- Asalis Synonym
- Aspirin-dl-lysine Synonym
- DL-Lysine aspirin salt Synonym
- o-Acetylsalicylic acid D,L-lysine salt Synonym
- 2,6-diaminohexanoic acid compound with 2-acetoxybenzoic acid (1:1) Synonym
- Lysini racemici acetylsalicylase Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.35 g/mol | CAS Common Chemistry |
| 326.349 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 |
| 0.8374 | RDKit | |
| Molar Refractivity | 83.22690000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 326.14778642399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 326.35 g/mol. Edit any field — others recompute live.
