(6S)-1-[4-(dimethylamino)-3-methylbenzyl]-5-(diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

Base Information

• Chemical Name: (6S)-1-[4-(dimethylamino)-3-methylbenzyl]-5-(diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
• CAS No.: 130663-39-7
• Molecular Formula: C31H32N4O3
• Molecular Weight: 508.62
• DSSTox Substance ID: DTXSID80926850
• Nikkaji Number: J449.507A
• Wikidata: Q27088258
• Pharos Ligand ID: UPD71NCR3F1J
• Metabolomics Workbench ID: 61396
• ChEMBL ID: CHEMBL321820
• Mol file: 130663-39-7.mol

Synonyms:1-((4-(Dimethylamino)-3-methylphenyl)methyl)-5-(diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo(4,5-c)pyridine-6-carboxylic acid;EMA200;PD 123319;PD-123319;PD123319

Chemical Property of (6S)-1-[4-(dimethylamino)-3-methylbenzyl]-5-(diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

Chemical Property:

• Vapor Pressure: 2.48E-25mmHg at 25°C
• Boiling Point: 775.8 °C at 760 mmHg
• PKA: 2.80±0.20(Predicted)
• Flash Point: 423 °C
• PSA: 78.67000
• Density: 1.22 g/cm³
• LogP: 4.41370
• Storage Temp.: 2-8°C
• Solubility.: H2O: 12 mg/mL
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 508.24744090
• Heavy Atom Count: 38
• Complexity: 791

Purity/Quality:

98%,99%, ^*data from raw suppliers

PD 123319 ditrifluoroacetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)CN2C=NC3=C2CC(N(C3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O)N(C)C
• Isomeric SMILES: CC1=C(C=CC(=C1)CN2C=NC3=C2C[C@H](N(C3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O)N(C)C
• Uses: PD 123319 is a selective non-peptide angiotensin AT2 receptor antagonist.