Centrolobine

Base Information

• Chemical Name: Centrolobine
• CAS No.: 1484-91-9
• Molecular Formula: C20H24 O3
• Molecular Weight: 312.4
• DSSTox Substance ID: DTXSID60331948
• Nikkaji Number: J1.732.863H
• Wikidata: Q27106122
• Metabolomics Workbench ID: 69452
• Mol file: 1484-91-9.mol

Synonyms:centrolobin;centrolobine

Chemical Property of Centrolobine

Chemical Property:

• Vapor Pressure: 6.97E-10mmHg at 25°C
• Melting Point: 85.7-86.2 °C
• Boiling Point: 481.2°C at 760 mmHg
• PKA: 10.09±0.15(Predicted)
• Flash Point: 244.8°C
• PSA: 38.69000
• Density: 1.106g/cm³
• LogP: 4.64380
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 312.17254462
• Heavy Atom Count: 23
• Complexity: 330

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)C2CCCC(O2)CCC3=CC=C(C=C3)O
• Isomeric SMILES: COC1=CC=C(C=C1)[C@@H]2CCC[C@@H](O2)CCC3=CC=C(C=C3)O

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