4775-80-8

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4775-80-8 Structure

Identification	Back Directory
[Name] S-PHENYLMERCAPTURIC ACID
[CAS] 4775-80-8
[Synonyms] S-PHENYLMERCAPTURIC ACID S-phenyl-N-acetylcysteine N-ACETYL-S-PHENYL-L-CYSTEINE N-Acetyl-3-(phenylthio)alanine, NSC 17197 (R)-2-acetaMido-3-(phenylthio)propanoic acid
[Molecular Formula] C10H13NO2S
[MDL Number] MFCD00066898
[MOL File] 4775-80-8.mol
[Molecular Weight] 211.28

Chemical Properties	Back Directory
[Appearance] Off-White Crystalline Solid
[Melting point ] 110-112°C
[Boiling point ] 494.5±40.0 °C(Predicted)
[density ] 1.28±0.1 g/cm3(Predicted)
[storage temp. ] -20?C Freezer
[solubility ] DMSO (Slightly), Ethanol (Sparingly), Methanol (Slightly)
[form ] neat
[pka] 3.25±0.10(Predicted)
[color ] Off-White to Pale Yellow
[Optical Rotation] [α]/D -25.0±2.0°, c = 1 in ethanol
[Stability:] Hygroscopic
[Major Application] clinical testing
[InChI] 1S/C11H13NO3S/c1-8(13)12-10(11(14)15)7-16-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
[InChIKey] CICOZWHZVMOPJS-JTQLQIEISA-N
[SMILES] CC(=O)N[C@@H](CSc1ccccc1)C(O)=O
[EPA Substance Registry System] L-Cysteine, N-acetyl-S-phenyl- (4775-80-8)

Hazard Information	Back Directory
[Chemical Properties] Off-White Crystalline Solid
[Uses] An important metabolite of Benzene
[storage] Store at -20°C

Safety Data	Back Directory
[WGK Germany ] 3
[Storage Class] 11 - Combustible Solids

Spectrum Detail	Back Directory
[Spectrum Detail] S-PHENYLMERCAPTURIC ACID(4775-80-8)¹HNMR

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