CAS No.35897-25-7,S-(2,4-DINITROPHENYL)MERCAPTURIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	35897-25-7
Name:	S-(2,4-DINITROPHENYL)MERCAPTURIC ACID
Article Data:	1

Formula:	C₁₁H₁₁N₃O₇S
Molecular Weight:	329.29
Synonyms:	N-Acetyl-S-2,4-dinitrophenyl-L-cysteine;S-(2,4-Dinitrophenyl)mercapturic acid;
Density:	1.57 g/cm³
Boiling Point:	619.1 °C at 760 mmHg
Flash Point:	328.2 °C
Appearance:	Bright Yellow Solid
PSA:	183.34000
LogP:	2.62170

Total:10 Page 1 of 1 1

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Specification

The L-Cysteine,N-acetyl-S-(2,4-dinitrophenyl)- is an organic compound with the formula C₁₁H₁₁N₃O₇S. The IUPAC name of this chemical is (2R)-2-acetamido-3-(2,4-dinitrophenyl)sulfanylpropanoic acid. With the CAS registry number 35897-25-7, it is also named as N-acetyl-S-(2,4-dinitrophenyl)cysteine. The product's category is Glutathione S-Transferase Agents.

Physical properties about L-Cysteine,N-acetyl-S-(2,4-dinitrophenyl)- are: (1)ACD/LogP: 1.40; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.32; (4)ACD/LogD (pH 7.4): -2.3; (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: 10; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 163.55 Å²; (13)Index of Refraction: 1.639; (14)Molar Refractivity: 75.37 cm³; (15)Molar Volume: 209.2 cm³; (16)Polarizability: 29.88×10^-24cm³; (17)Surface Tension: 79 dyne/cm; (18)Density: 1.57 g/cm³; (19)Flash Point: 328.2 °C; (20)Enthalpy of Vaporization: 96.49 kJ/mol; (21)Boiling Point: 619.1 °C at 760 mmHg; (22)Vapour Pressure: 3.45E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ccc(SCC(C(=O)O)NC(=O)C)c(c1)[N+]([O-])=O
(2)InChI: InChI=1/C11H11N3O7S/c1-6(15)12-8(11(16)17)5-22-10-3-2-7(13(18)19)4-9(10)14(20)21/h2-4,8H,5H2,1H3,(H,12,15)(H,16,17)
(3)InChIKey: DKCMLZRPNSABAR-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C11H11N3O7S/c1-6(15)12-8(11(16)17)5-22-10-3-2-7(13(18)19)4-9(10)14(20)21/h2-4,8H,5H2,1H3,(H,12,15)(H,16,17)
(5)Std. InChIKey: DKCMLZRPNSABAR-UHFFFAOYSA-N