(4S,7S,12bR)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid

Base Information

• Chemical Name: (4S,7S,12bR)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
• CAS No.: 111581-94-3
• Molecular Formula: C27H32 N2 O5
• Molecular Weight: 464.5534
• UNII: W3H343W01N
• DSSTox Substance ID: DTXSID10149691
• Nikkaji Number: J524.889B
• Wikidata: Q83015548
• Mol file: 111581-94-3.mol

Synonyms:7-(ethoxycarbonyl-3-phenylpropyl)amino-1,2,3,4,6,7,8,12b-octahydro-6-oxopyrido(2,1-a)(2)benzazepine-4-carboxylic acid;MDL 27210;MDL-27210

Chemical Property of (4S,7S,12bR)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid

Chemical Property:

• Vapor Pressure: 5.05E-20mmHg at 25°C
• Boiling Point: 690.6°C at 760 mmHg
• Flash Point: 371.5°C
• PSA: 95.94000
• Density: 1.26g/cm³
• LogP: 3.60100
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 464.23112213
• Heavy Atom Count: 34
• Complexity: 722

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC2CC3=CC=CC=C3C4CCCC(N4C2=O)C(=O)O
• Isomeric SMILES: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CC3=CC=CC=C3[C@H]4CCC[C@H](N4C2=O)C(=O)O