CAS No.76721-89-6,DL-THIORPHAN Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	76721-89-6
Name:	DL-THIORPHAN

Formula:	C₁₂H₁₅NO₃S
Molecular Weight:	253.322
Synonyms:	Glycine,N-[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]-, (?à)-;Thiorphan;
Density:	1.246 g/cm³
Melting Point:	138-140 °C
Boiling Point:	524 °C at 760 mmHg
Flash Point:	270.7 °C
Solubility:	ethanol: 50 mg/mL, clear, colorless
Appearance:	off-white solid
Safety:	22-24/25
PSA:	105.20000
LogP:	1.36680

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Specification

The Glycine,N-[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]-, with the CAS registry number 76721-89-6, is also known as N-(2-Benzyl-3-sulfanylpropanoyl)glycine. It belongs to the product categories of Amino Acids 13C, 2H, 15N; Amino Acids & Derivatives; Inhibitors; Sulfur & Selenium Compounds. This chemical's molecular formula is C₁₂H₁₅NO₃S and molecular weight is 253.32. What's more, its IUPAC name is called 2-[(2-Benzyl-3-sulfanylpropanoyl)amino]acetic acid. It is off-white solid and can be used as an enkephalinase inhibitor. This chemical's classification codes are Enzyme Inhibitors; Protease Inhibitors.

Physical properties about Glycine,N-[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]- are: (1)ACD/LogP: 1.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.84; (4)ACD/LogD (pH 7.4): -2.23; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 71.91 Å²; (13)Index of Refraction: 1.577; (14)Molar Refractivity: 67.37 cm³; (15)Molar Volume: 203.2 cm³; (16)Surface Tension: 52.4 dyne/cm; (17)Density: 1.246 g/cm³; (18)Flash Point: 270.7 °C; (19)Enthalpy of Vaporization: 83.98 kJ/mol; (20)Boiling Point: 524 °C at 760 mmHg; (21)Vapour Pressure: 8.31E-12 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. The gas of this chemical can not be breathed. In addition, you should avoid contacting with skin and eyes.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CNC(=O)C(CS)Cc1ccccc1
(2) InChI: InChI=1/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)
(3) InChIKey: LJJKNPQAGWVLDQ-UHFFFAOYAV