Neotriangularine

Base Information

• Chemical Name: Neotriangularine
• CAS No.: 87392-67-4
• Molecular Formula: C18H25NO5
• Molecular Weight: 335.3948
• Nikkaji Number: J616.212F,J846.804D
• Wikidata: Q110184994
• Mol file: 87392-67-4.mol

Synonyms:Neotriangularine;[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate;Triangularicine;87392-67-4;Neotriangularicine;2-Butenoic acid, 2-(hydroxymethyl)-, ((1R,7aR)-2,3,5,7a-tetrahydro-1-(((2Z)-2-methyl-1-oxo-2-butenyl)oxy)-1H-pyrrolizin-7-yl)methyl ester, (2E)-;GOENJWUGVSLZDQ-VWZNVZDASA-N;AKOS040734183;136173-28-9

Chemical Property of Neotriangularine

Chemical Property:

• Vapor Pressure: 1.52E-10mmHg at 25°C
• Boiling Point: 463.7°Cat760mmHg
• PKA: 13.58±0.10(Predicted)
• Flash Point: 234.2°C
• PSA: 76.07000
• Density: 1.2g/cm³
• LogP: 1.29840
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 335.17327290
• Heavy Atom Count: 24
• Complexity: 590

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO
• Isomeric SMILES: C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C\C)/CO

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