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52372-86-8

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Basic Information
CAS No.: 52372-86-8
Name: 3-(N-ACETYL-L-CYSTEIN-S-YL) ACETAMINOPHEN, SODIUM SALT
Article Data: 2
Molecular Structure:
Molecular Structure of 52372-86-8 (3-(N-ACETYL-L-CYSTEIN-S-YL) ACETAMINOPHEN, SODIUM SALT)
Formula: C13H16N2O5S
Molecular Weight: 312.346
Synonyms: 3-[(5-Acetamido-2-hydroxyphenyl)thio]-N-acetylalanine;N-Acetyl-S-(5-(acetylamino)-2-hydroxyphenyl)-L-cysteine;N-Acetyl-2-(N-acetyl-L-cysteinyl)-4-aminophenol;UNII-R86SEU3G6U;3-(N-acetyl-L-cystein-S-yl) acetominophen;AC1Q5QQ4;AC1L36J7;
Density: 1.41 g/cm3
Melting Point: 160-163oC
Boiling Point: 659.5 °C at 760 mmHg
Flash Point: 352.6 °C
PSA: 143.86000
LogP: 0.16120
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Specification

The L-Cysteine,N-acetyl-S-[5-(acetylamino)-2-hydroxyphenyl]- with CAS registry number of 52372-86-8 is also known as Acetaminophen mercapturate. The IUPAC name is (2R)-2-Acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoic acid. In addition, the formula is C13H16N2O5S and the molecular weight is 312.34.

Physical properties about L-Cysteine,N-acetyl-S-[5-(acetylamino)-2-hydroxyphenyl]- are: (1)ACD/LogP: -0.05; (2)ACD/LogD (pH 5.5): -2.63; (3)ACD/LogD (pH 7.4): -3.74; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 7; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 7; (11)Index of Refraction: 1.625; (12)Molar Refractivity: 77.86 cm3; (13)Molar Volume: 220 cm3; (14)Surface Tension: 70.1 dyne/cm; (15)Density: 1.41 g/cm3; (16)Flash Point: 352.6 °C; (17)Enthalpy of Vaporization: 101.98 kJ/mol; (18)Boiling Point: 659.5 °C at 760 mmHg; (19)Vapour Pressure: 2.73E-18 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(=O)NC1=CC(=C(C=C1)O)SCC(C(=O)O)NC(=O)C
2. Isomeric SMILES: CC(=O)NC1=CC(=C(C=C1)O)SC[C@@H](C(=O)O)NC(=O)C
3. InChI: InChI=1S/C13H16N2O5S/c1-7(16)14-9-3-4-11(18)12(5-9)21-6-10(13(19)20)15-8(2)17/h3-5,10,18H,6H2,1-2H3,(H,14,16)(H,15,17)(H,19,20)/t10-/m0/s1
4. InChIKey: DVPRQNKJGQEICH-JTQLQIEISA-N