Alaproclate
Basic information
- CAS
60719-82-6- Standard SMILES
CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1- InChIKey
FZSPJBYOKQPKCD-UHFFFAOYSA-N- Molecular formula
- C13H18ClNO2
- Average molar mass
- 255.74 g/mol
- Monoisotopic mass
- 255.1026065
Overview
2-aminopropanoic acid [1-(4-chlorophenyl)-2-methylpropan-2-yl] ester is an alpha-amino acid ester.
Names & identifiers
- Preferred name
- Alaproclate
- IUPAC
- [1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate
- English name
- ALAPROCLATE HCL
- Molecular formula
- C13H18ClNO2
- Molecular weight
- 255.74
Names & synonyms
Alaproclate60719-82-6AlaproclatoAlaproclatumGEA 654DTXSID5045122GEA-654NSC-758657C4R42570ZODL-Alanine, 2-(4-chlorophenyl)-1,1-dimethylethyl esterDTXCID30251222-aminopropionic acid-1-(4-chlorophenyl)-2-methyl-2-propyl ester.HCl
Show more names
ALAPROCLATE HCLAlaproclatum [inn-latin]Alaproclato [inn-spanish]Alanine, 2-(4-chlorophenyl)-1,1-dimethylethyl esterDl-alanin 4-chlor-alpha,alpha-dimethylphenethylester4-Chlor-alpha,alpha-dimethylphenethyl (rs)-2-aminopropionat
RefChem:553261A-23189N06AB071-(4-chlorophenyl)-2-methylpropan-2-yl 2-aminopropanoate[1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoateCHEMBL36591NCGC00015012-02MLS002153522
Database identifiers
- CAS
60719-82-6- PubChem CID
- 2081
- DTXSID
DTXSID5045122- ChEMBL
CHEMBL36591- ChEBI
CHEBI:91544- UNII
- C4R42570ZO
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 260
Physicochemical properties
- Boiling point
- 335.136 · 335.136±22.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.14 · 1.140±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- solubility
- 2 O: · H2O: soluble
- form
- crystalline
- pka
- 7.756 · 7.756±0.29(predicted)
- color
- white
- FDA UNII
- 4 R42570ZO · C4R42570ZO
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 22 · 22-36/37/39
- RIDADR
- 2811 · UN 2811 6.1/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 4397300 · AY4397300
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Toxicology
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Alaproclate
vMost-DILI-concern
8
Withdrawn
DOI:10.1016/j.drudis.2016.02.015
Safety data
- wgk
- 3
- rtecs
- AY4397300
- ridadr
- UN 2811 6.1/PG 3
- risk_code
- 20/21/22
- hazard_code
- Xn
- safety_code
- 22-36/37/39
Chemistry & industry
Pharmacology
ATC Code
N - Nervous system
QN - Nervous system
MeSH Pharmacological Classification
Mood-stimulating drugs used primarily in the treatment of affective disorders and related conditions. Several MONOAMINE OXIDASE INHIBITORS are useful as antidepressants apparently as a long-term consequence of their modulation of catecholamine levels. The tricyclic compounds useful as antidepressive agents (ANTIDEPRESSIVE AGENTS, TRICYCLIC) also appear to act through brain catecholamine systems. A third group (ANTIDEPRESSIVE AGENTS, SECOND-GENERATION) is a diverse group of drugs including some that act specifically on serotonergic systems.
Compounds that specifically inhibit the reuptake of serotonin in the brain.
Applications
UsesAntidepressant.
Additional notes
DefinitionChEBI: 2-aminopropanoic acid [1-(4-chlorophenyl)-2-methylpropan-2-yl] ester is an alpha-amino acid ester.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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