Back to Search
Molecule
L-Lysine, 2-[[1-(Phenylmethyl)-1H-Indazol-3-Yl]Oxy]Acetate (1:1)
CAS: 81919-14-4 · C22H28N4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81919-14-4
- Molecular Formula
- C22H28N4O5
- Molecular Mass
- 428.49 g/mol
Identifiers
CAS Registry Number
81919-14-4
SMILES
NCCCC[C@H](N)C(=O)O.O=C(O)COc1nn(Cc2ccccc2)c2ccccc12
InChI Key
OCOCFNMFLNFNIA-ZSCHJXSPSA-N
InChI
InChI=1S/C16H14N2O3.C6H14N2O2/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12;7-4-2-1-3-5(8)6(9)10/h1-9H,10-11H2,(H,19,20);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
Names and Synonyms
- L-Lysine, 2-[[1-(Phenylmethyl)-1H-Indazol-3-Yl]Oxy]Acetate (1:1) Synonym
- L-Lysine, 2-[[1-(phenylmethyl)-1H-indazol-3-yl]oxy]acetate (1:1) Synonym
- L-Lysine, mono[[[1-(phenylmethyl)-1H-indazol-3-yl]oxy]acetate] Synonym
- Acetic acid, [[1-(phenylmethyl)-1H-indazol-3-yl]oxy]-, compd. with L-lysine (1:1) Synonym
- Bendazac L-lysine salt Synonym
- Bendazac lysine salt Synonym
- Bendaline Synonym
- AF 1934 Synonym
- Bendazac lysine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 428.49 g/mol | CAS Common Chemistry |
| 428.48900000000015 g/mol | RDKit | |
| 428.489 g/mol | RDKit | |
| 429.497 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)COC1=NN(C=2C=CC=CC12)CC=3C=CC=CC3.O=C(O)C(N)CCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C16H14N2O3.C6H14N2O2/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12;7-4-2-1-3-5(8)6(9)10/h1-9H,10-11H2,(H,19,20);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OCOCFNMFLNFNIA-ZSCHJXSPSA-N | CAS Common Chemistry |
| Melting Point | 178-181 °C | CAS Common Chemistry |
| Name | L-Lysine, 2-[[1-(phenylmethyl)-1H-indazol-3-yl]oxy]acetate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 153.69 Ų | RDKit |
| 160.23 Ų | chempirical lib | |
| LogP | 2.0753000000000026 | RDKit |
| 2.0753 | RDKit | |
| Molar Refractivity | 116.92440000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| Exact Mass | 428.205969996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 428.49 g/mol. Edit any field — others recompute live.
