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131685-11-5

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Basic Information
CAS No.: 131685-11-5
Name: N-Acetyl-d3-L-cysteine
Article Data: 2
Molecular Structure:
Molecular Structure of 131685-11-5 (N-Acetyl-d3-L-cysteine)
Formula: C5H6D3NO3S
Molecular Weight: 166.174
Synonyms: 3-Sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid;
Density: 1.319 g/cm3
Melting Point: 98-100 °C
Boiling Point: 407.678 °C at 760 mmHg
Flash Point: 200.357 °C
Appearance: Off-white solid
PSA: 105.20000
LogP: -0.10360
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Specification

The chemical with CAS registry number of 131685-11-5 is known as N-Acetyl-d3-L-cysteine. The systematic name is 3-Sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid. It belongs to product categories of Amino Acids 13C, 2H, 15N; Amino Acids & Derivatives; Isotope Labeled Compounds. In addition, the formula is C5H6D3NO3S and the molecular weight is 166.21. This chemical is a off-white solid.

Physical properties about N-Acetyl-d3-L-cysteine are: (1)  ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 1; (4)ACD/KOC (pH 7.4): 1; (5)#H bond acceptors: 4; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 4; (8)Index of Refraction: 1.519; (9)Molar Refractivity: 38.257 cm3; (10)Molar Volume: 126.055 cm3; (11)Surface Tension: 49.963 dyne/cm; (12)Density: 1.319 g/cm3; (13)Flash Point: 200.357 °C; (14)Enthalpy of Vaporization: 72.373 kJ/mol; (15)Boiling Point: 407.678 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
1. SMILES: [2H]C([2H])([2H])C(=O)NC(CS)C(=O)O
2. InChI: InChI=1/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/i1D3
3. InChIKey: PWKSKIMOESPYIA-FIBGUPNXEK
4. Std. InChI: InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/i1D3
5. Std. InChIKey: PWKSKIMOESPYIA-FIBGUPNXSA-N