Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
L-Cysteine,N-acetyl-S-(2,4-dinitrophenyl)- |
EINECS | N/A |
CAS No. | 35897-25-7 | Density | 1.57 g/cm3 |
PSA | 183.34000 | LogP | 2.62170 |
Solubility | N/A | Melting Point |
N/A |
Formula | C11H11N3O7S | Boiling Point | 619.1 °C at 760 mmHg |
Molecular Weight | 329.29 | Flash Point | 328.2 °C |
Transport Information | N/A | Appearance | Bright Yellow Solid |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
N-Acetyl-S-2,4-dinitrophenyl-L-cysteine;S-(2,4-Dinitrophenyl)mercapturic acid; |
Article Data | 1 |
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