Phenylthiohydantoin-3,4-dihydroxyphenylalanine

Base Information

• Chemical Name: Phenylthiohydantoin-3,4-dihydroxyphenylalanine
• CAS No.: 132828-63-8
• Molecular Formula: C16H14 N2 O3 S
• Molecular Weight: 314.36
• DSSTox Substance ID: DTXSID10927835
• Mol file: 132828-63-8.mol

Synonyms:phenylthiohydantoin-3,4-dihydroxyphenylalanine;PTH-DOPA

Chemical Property of Phenylthiohydantoin-3,4-dihydroxyphenylalanine

Chemical Property:

• Vapor Pressure: 3.79E-11mmHg at 25°C
• Boiling Point: 513.1°Cat760mmHg
• Flash Point: 264.1°C
• PSA: 104.89000
• Density: 1.51g/cm³
• LogP: 2.32400
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 314.07251349
• Heavy Atom Count: 22
• Complexity: 439

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)N2C(=O)C(NC2=S)CC3=CC(=C(C=C3)O)O
• Isomeric SMILES: C1=CC=C(C=C1)N2C(=O)[C@@H](NC2=S)CC3=CC(=C(C=C3)O)O