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| CAS No.: | 81919-14-4 |
|---|---|
| Name: | Bendazac L-lysine |
| Molecular Structure: | |
 |
|
| Formula: | C22H28N4O5 |
| Molecular Weight: | 428.48 |
| Synonyms: | BendazacLysineEyeDrops;Bendazac Lysine;Tropiserton Hydrochloride;Bendaline;L-Lysine,compounds,mono[[[1-(phenylmethyl)- 1H-indazol-3-yl]oxy]acetate]; |
| Melting Point: | 178-181oC |
| Boiling Point: | 698.4 °C at 760 mmHg |
| Flash Point: | 376.2 °C |
| Appearance: | white |
| PSA: | 153.69000 |
| LogP: | 3.47590 |
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Specification
The Bendazac L-lysine, with the CAS registry number 81919-14-4, is also known as L-Lysine-(1-benzyl-1H-indazol-3-yloxy)acetic acid. It belongs to the product category of Pharmaceutical Intermediate. This chemical's molecular formula is C22H28N4O5 and molecular weight is 428.48. What's more, its systematic name is called 2-(1-Benzylindazol-3-yl)oxyacetic acid; (2S)-2,6-diaminohexanoic acid.
Physical properties about Bendazac L-lysine are: (1)ACD/LogP: 2.023; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 9; (4)#H bond donors: 6; (5)#Freely Rotating Bonds: 12; (6)Polar Surface Area: 153.69 Å2; (7)Flash Point: 376.2 °C; (8)Enthalpy of Vaporization: 107.39 kJ/mol; (9)Boiling Point: 698.4 °C at 760 mmHg; (10)Vapour Pressure: 1.78E-20 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: NCCCC[C@H](N)C(O)=O.OC(=O)COc3nn(Cc1ccccc1)c2ccccc23
(2) 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
(3) InChIKey: OCOCFNMFLNFNIA-ZSCHJXSPSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 1600mg/kg (1600mg/kg) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: ATAXIA | Medicamentos de Actualidad. Vol. 19, Pg. 649, 1983. |
| rat | LD50 | oral | 3100mg/kg (3100mg/kg) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: ATAXIA | Medicamentos de Actualidad. Vol. 19, Pg. 649, 1983. |