4816-80-2

Name N-(p-Tolylsulphonyl)-L-glutamic acid
CAS 4816-80-2
EINECS(EC#) 225-390-1
Molecular Formula C12H15NO6S
MDL Number MFCD00020545
Molecular Weight 301.32
MOL File 4816-80-2.mol
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Chemical Properties

Appearance white crystalline powder
Melting point  122-137°C
Boiling point  534.2±60.0 °C(Predicted)
density  1.427
refractive index  1.6280 (estimate)
storage temp.  −20°C
solubility  DMSO, Methanol
form  Solid
pka 3.27±0.10(Predicted)
color  Off-White
Optical Rotation 20.4° (C=1.00 g/100ml, EA)
Stability: Hygroscopic
InChI InChI=1S/C12H15NO6S/c1-8-2-4-9(5-3-8)20(18,19)13-10(12(16)17)6-7-11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKey KKOZKXBAPIYWAT-JTQLQIEISA-N
SMILES C(O)(=O)[C@H](CCC(O)=O)NS(C1=CC=C(C)C=C1)(=O)=O
CAS DataBase Reference 4816-80-2(CAS DataBase Reference)

Safety Data

Safety Statements 
WGK Germany  3
REACH Registrations Active
HS Code  29350090

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