Product Name

  • Name

    N-[2-[(Acetylthio)methyl]-1-oxo-3-phenylpropyl]glycine Methyl Ester

  • EINECS
  • CAS No. 81110-05-6
  • Article Data2
  • CAS DataBase
  • Density 1.195 g/cm3
  • Solubility
  • Melting Point
  • Formula C15H19NO4S
  • Boiling Point 487.1 °C at 760 mmHg
  • Molecular Weight 309.386
  • Flash Point 248.4 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 81110-05-6 (N-[2-[(Acetylthio)methyl]-1-oxo-3-phenylpropyl]glycine Methyl Ester)
  • Hazard Symbols
  • Synonyms Methyl N-[3-(acetylsulfanyl)-2-benzylpropanoyl]glycinate;N-[2-[(Acetylthio)methyl]-1-oxo-3-phenylpropyl]glycine methyl ester;
  • PSA 97.77000
  • LogP 1.80510

Glycine,N-[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]-, methyl ester Specification

The CAS registry number of Glycine,N-[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]-, methyl ester is 81110-05-6. The systematic name is methyl N-[3-(acetylsulfanyl)-2-benzylpropanoyl]glycinate. In addition, the molecular formula is C15H19NO4S and the molecular weight is 309.38. It is a kind of yellowish liquid and belongs to the classes of Amino Acids & Derivatives; Sulfur & Selenium Compounds. And it can be used as intermediate for the synthesis of Thiorphan. Moreover, it should be stored in a cool and dry place.

Physical properties about Glycine,N-[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]-, methyl ester are: (1)ACD/LogP: 1.86; (2)ACD/LogD (pH 5.5): 1.86; (3)ACD/LogD (pH 7.4): 1.86; (4)ACD/BCF (pH 5.5): 15.13; (5)ACD/BCF (pH 7.4): 15.13; (6)ACD/KOC (pH 5.5): 243.35; (7)ACD/KOC (pH 7.4): 243.35; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 9; (11)Polar Surface Area: 88.98 Å2; (12)Index of Refraction: 1.543; (13)Molar Refractivity: 81.61 cm3; (14)Molar Volume: 258.6 cm3; (15)Polarizability: 32.35 ×10-24cm3; (16)Surface Tension: 45.8 dyne/cm; (17)Density: 1.195 g/cm3; (18)Flash Point: 248.4 °C; (19)Enthalpy of Vaporization: 75.29 kJ/mol; (20)Boiling Point: 487.1 °C at 760 mmHg; (21)Vapour Pressure: 1.22E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CNC(=O)C(CSC(=O)C)Cc1ccccc1
(2)InChI: InChI=1/C15H19NO4S/c1-11(17)21-10-13(8-12-6-4-3-5-7-12)15(19)16-9-14(18)20-2/h3-7,13H,8-10H2,1-2H3,(H,16,19)
(3)InChIKey: ZZQJPPJIRYFBFN-UHFFFAOYAU

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