3-Methyl-6-chloro-2,3,4,5-tetrahydro-7,8-dihydroxy-1-(3-methylphenyl)-1H-3-benzazepine

Base Information

• Chemical Name: 3-Methyl-6-chloro-2,3,4,5-tetrahydro-7,8-dihydroxy-1-(3-methylphenyl)-1H-3-benzazepine
• CAS No.: 80751-85-5
• Molecular Formula: C18H20ClNO2
• Molecular Weight: 317.815
• UNII: 8CJ9F3C4Q0
• DSSTox Substance ID: DTXSID8043818
• Nikkaji Number: J489.412J
• Wikipedia: SKF-83,959
• Wikidata: Q27088813
• Pharos Ligand ID: T87A7CLNZ9M9
• Metabolomics Workbench ID: 63085
• ChEMBL ID: CHEMBL574558
• Mol file: 80751-85-5.mol

Synonyms:3-methyl-6-chloro-2,3,4,5-tetrahydro-7,8-dihydroxy-1-(3-methylphenyl)-1H-3-benzazepine;SK and F 83959;SKF-83959;SKF83959

Chemical Property of 3-Methyl-6-chloro-2,3,4,5-tetrahydro-7,8-dihydroxy-1-(3-methylphenyl)-1H-3-benzazepine

Chemical Property:

• Vapor Pressure: 2.96E-09mmHg at 25°C
• Boiling Point: 464.6°Cat760mmHg
• Flash Point: 234.8°C
• PSA: 43.70000
• Density: 1.249g/cm³
• LogP: 4.57540
• Storage Temp.: Store at RT
• Solubility.: DMSO: 26 mg/mL, soluble
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 317.1182566
• Heavy Atom Count: 22
• Complexity: 380

Purity/Quality:

99% ^*data from raw suppliers

SKF 83959 hydrobromide ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)C2CN(CCC3=C(C(=C(C=C23)O)O)Cl)C