2-[(8Z)-1,7-bis(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]acetic acid

Base Information

• Chemical Name: 2-[(8Z)-1,7-bis(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]acetic acid
• CAS No.: 147597-66-8
• Molecular Formula: C20H26 N4 O6 S
• Molecular Weight: 450.516
• Mol file: 147597-66-8.mol

Synonyms:2-[(8Z)-1,7-bis(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]acetic acid

Chemical Property of 2-[(8Z)-1,7-bis(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]acetic acid

Chemical Property:

• Vapor Pressure: 2.24E-22mmHg at 25°C
• Boiling Point: 730.1°Cat760mmHg
• PKA: 2.12±0.10(Predicted)
• Flash Point: 395.4°C
• PSA: 166.07000
• Density: 1.37g/cm³
• LogP: 0.31910
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 9
• Exact Mass: 448.14165567
• Heavy Atom Count: 31
• Complexity: 719

Purity/Quality:

99% ^*data from raw suppliers

2-[4,7-bis(carboxymethyl)-5-[(4-isothiocyanatophenyl)methyl]-1,4,7-triazonan-1-yl]aceticacid 95%+ ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(C=CN(C(CN1CC(=O)O)CC2=CC=C(C=C2)N=C=S)CC(=O)O)CC(=O)O
• Isomeric SMILES: C1CN(/C=C\N(C(CN1CC(=O)O)CC2=CC=C(C=C2)N=C=S)CC(=O)O)CC(=O)O