Trandolaprilat

Base Information

• Chemical Name: Trandolaprilat
• CAS No.: 87679-71-8
• Deprecated CAS: 114612-74-7
• Molecular Formula: C22H30N2O5
• Molecular Weight: 402.484
• Hs Code.: 29339900
• European Community (EC) Number: 817-186-1
• UNII: RR6866VL0O
• DSSTox Substance ID: DTXSID101024709
• Nikkaji Number: J508.298F
• Wikidata: Q27089019
• NCI Thesaurus Code: C72913
• RXCUI: 1546379
• Pharos Ligand ID: Y86PG3XW9MYJ
• Metabolomics Workbench ID: 154871
• ChEMBL ID: CHEMBL1201387
• Mol file: 87679-71-8.mol

Synonyms:1-(2-((1-carboxy-3-phenylpropyl)amino)-1-oxopropyl)octahydro-1H-indole-2-carboxylic acid;RU 44 403;RU 44403;RU-44403;trandolaprilat;trandolaprilat, (2S-(1(R*(R*)),2alpha,3abeta,7abeta))-isomer;trandolaprilat, (2S-(1(S*(R*)),2alpha,3aalpha,7abeta))-isomer;trandolaprilat, (2S-(1R*(R*)),2alpha,3aalpha,7abeta)-isomer;trandolaprilate

Chemical Property of Trandolaprilat

Chemical Property:

• Appearance/Colour: pale yellow solid
• Melting Point: 132-134°C
• Boiling Point: 640.5 °C at 760 mmHg
• PKA: 2.20±0.10(Predicted)
• Flash Point: 341.2 °C
• PSA: 106.94000
• Density: 1.247 g/cm³
• LogP: 2.62360
• Storage Temp.: -20°C Freezer
• Solubility.: DMSO (Slightly), Methanol (Slightly, Heated, Sonicated)
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 402.21547206
• Heavy Atom Count: 29
• Complexity: 604

Purity/Quality:

98%Min ^*data from raw suppliers

Trandolaprilat Monohydrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(=O)N1C2CCCCC2CC1C(=O)O)NC(CCC3=CC=CC=C3)C(=O)O
• Isomeric SMILES: C[C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O
• Uses: A metabolite of Trandolapril, an antihypertensive. A labeled metabolite of Trandolapril, an antihypertensive. Trandolaprilat (Trandolapril EP Impurity E) is a metabolite of Trandolapril (T713500), an antihypertensive. Angiotensin converting enzyme (ACE) inhibitor.