3-amino-N-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]propanamide

Base Information

• Chemical Name: 3-amino-N-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]propanamide
• CAS No.: 158018-58-7
• Molecular Formula: C11H14 N2 O3
• Molecular Weight: 222.24
• DSSTox Substance ID: DTXSID501179500
• Mol file: 158018-58-7.mol

Synonyms:1,2-dehydro-N-beta-alanyldopamine;1,2-dehydro-NBAD

Chemical Property of 3-amino-N-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]propanamide

Chemical Property:

• Vapor Pressure: 5.78E-12mmHg at 25°C
• Boiling Point: 532.7°Cat760mmHg
• Flash Point: 276°C
• PSA: 99.07000
• Density: 1.308g/cm³
• LogP: 2.07410
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 222.10044231
• Heavy Atom Count: 16
• Complexity: 256

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C=CNC(=O)CCN)O)O
• Isomeric SMILES: C1=CC(=C(C=C1/C=C/NC(=O)CCN)O)O