N-Chenodeoxycholyl-2-fluoro-beta-alanine

Base Information

• Chemical Name: N-Chenodeoxycholyl-2-fluoro-beta-alanine
• CAS No.: 114818-27-8
• Molecular Formula: C27H44 F N O5
• Molecular Weight: 481.64
• DSSTox Substance ID: DTXSID40921508
• Mol file: 114818-27-8.mol

Synonyms:N-chenodeoxycholyl-2-fluoro-beta-alanine;N-chenodeoxycholyl-2-fluoro-beta-alanine, (3alpha,5beta,7alpha-(R))-isomer;NCDCFA

Chemical Property of N-Chenodeoxycholyl-2-fluoro-beta-alanine

Chemical Property:

• Vapor Pressure: 7.69E-21mmHg at 25°C
• Boiling Point: 670.4°Cat760mmHg
• PKA: 2.25±0.10(Predicted)
• Flash Point: 359.2°C
• Density: 1.177g/cm³
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 481.32035167
• Heavy Atom Count: 34
• Complexity: 778

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(CCC(=O)NCC(C(=O)O)F)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
• Isomeric SMILES: C[C@H](CCC(=O)NCC(C(=O)O)F)[C@H]1CCC2[C@@]1(CCC3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C