(3aS,4S,6aR)-1,3-dibenzyl-4-hydroxy-4-(3-methoxypropyl)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one

Base Information

• Chemical Name: (3aS,4S,6aR)-1,3-dibenzyl-4-hydroxy-4-(3-methoxypropyl)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one
• CAS No.: 28092-53-7
• Molecular Formula: C23H28 N2 O3 S
• Molecular Weight: 412.553
• European Community (EC) Number: 248-834-6
• DSSTox Substance ID: DTXSID801108328
• Nikkaji Number: J250.650E
• Mol file: 28092-53-7.mol

Synonyms:28092-53-7;DTXSID801108328;(3aS,4S,6aR)-Tetrahydro-4-hydroxy-4-(3-methoxypropyl)-1,3-bis(phenylmethyl)-1H-thieno[3,4-d]imidazol-2(3H)-one

Chemical Property of (3aS,4S,6aR)-1,3-dibenzyl-4-hydroxy-4-(3-methoxypropyl)-6,6a-dihydro-3aH-thieno[3,4-d]imidazol-2-one

Chemical Property:

• Boiling Point: 604.7°Cat760mmHg
• PKA: 12.71±0.20(Predicted)
• Flash Point: 319.5°C
• PSA: 78.31000
• Density: 1.25g/cm³
• LogP: 3.59940
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 412.18206393
• Heavy Atom Count: 29
• Complexity: 550

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COCCCC1(C2C(CS1)N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4)O
• Isomeric SMILES: COCCC[C@]1([C@@H]2[C@H](CS1)N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4)O