3'-Isothiocyanatobenzamidecholic acid

Base Information

• Chemical Name: 3'-Isothiocyanatobenzamidecholic acid
• CAS No.: 91418-75-6
• Molecular Formula: C32H44 N2 O5 S
• Molecular Weight: 0
• DSSTox Substance ID: DTXSID90919758
• Mol file: 91418-75-6.mol

Synonyms:3'-isothiocyanatobenzamidecholic acid;3'-isothiocyanatobenzamido(3H)cholate;3'-ITCBC;isothiocyanatobenzamido cholate

Chemical Property of 3'-Isothiocyanatobenzamidecholic acid

Chemical Property:

• Vapor Pressure: 4.51E-24mmHg at 25°C
• Boiling Point: 756.8°Cat760mmHg
• Flash Point: 411.5°C
• PSA: 151.31000
• Density: 1.36g/cm³
• LogP: 6.01160
• XLogP3: 6.6
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 568.29709368
• Heavy Atom Count: 40
• Complexity: 1020

Purity/Quality:

Safty Information:

• Pictogram(s):  
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MSDS Files:

Useful:

• Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)NC(=O)C5=CC(=CC=C5)N=C=S)O)C
• Isomeric SMILES: C[C@H](CCC(=O)O)[C@H]1CCC2[C@@]1([C@H](C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)NC(=O)C5=CC(=CC=C5)N=C=S)O)C

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