Naphthomevalin

Base Information

• Chemical Name: Naphthomevalin
• CAS No.: 135529-33-8
• Molecular Formula: C25H31 Cl O5
• Molecular Weight: 446.96
• DSSTox Substance ID: DTXSID001102219
• Nikkaji Number: J387.242D
• Wikidata: Q104987671
• Metabolomics Workbench ID: 98615
• ChEMBL ID: CHEMBL4292932
• Mol file: 135529-33-8.mol

Synonyms:naphthomevalin

Chemical Property of Naphthomevalin

Chemical Property:

• Vapor Pressure: 3.57E-16mmHg at 25°C
• Boiling Point: 618.8°C at 760 mmHg
• PKA: 6.31±0.60(Predicted)
• Flash Point: 328.1°C
• PSA: 94.83000
• Density: 1.24g/cm³
• LogP: 5.62460
• XLogP3: 6.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 446.1860018
• Heavy Atom Count: 31
• Complexity: 790

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CCCC(=CCC1(C(=O)C2=C(C(=CC(=C2)O)O)C(=O)C1(CC=C(C)C)Cl)O)C)C
• Isomeric SMILES: CC(=CCC/C(=C/C[C@@]1(C(=O)C2=C(C(=CC(=C2)O)O)C(=O)[C@]1(CC=C(C)C)Cl)O)/C)C