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| CAS No.: | 3459-18-5 |
|---|---|
| Name: | 4-NITROPHENYL-N-ACETYL-BETA-D-GLUCOSAMINIDE |
| Molecular Structure: | |
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| Formula: | C14H18N2O8 |
| Molecular Weight: | 342.306 |
| Synonyms: | Glucopyranoside,p-nitrophenyl 2-acetamido-2-deoxy- (7CI);Glucopyranoside, p-nitrophenyl2-acetamido-2-deoxy-, β-D- (8CI);β-D-Glucoside,p-nitrophenyl 2-acetamido-2-deoxy- (6CI);4-Nitrophenyl2-(acetylamino)-2-deoxy-β-D-glucoside;4-Nitrophenyl N-acetyl-β-D-glucosaminide;4-Nitrophenyl N-acetylglucosaminide;p-Nitrophenyl 2-acetamido-2-deoxy-β-D-glucopyranoside;p-Nitrophenyl N-acetyl-β-D-glucosaminide;p-Nitrophenyl N-acetyl-β-glucosaminide;p-NitrophenylN-acetylglucosaminide; |
| EINECS: | 222-398-7 |
| Density: | 1.51 g/cm3 |
| Melting Point: | 210-212 °C |
| Boiling Point: | 694.7 °C at 760 mmHg |
| Flash Point: | 374 °C |
| Solubility: | 5 mg/mL in water, clear, colorless to very faintly yellow solution |
| Appearance: | slightly off-white crystalline solid |
| Hazard Symbols: |
 Xi
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| Safety: | 22-24/25 |
| PSA: | 154.07000 |
| LogP: | -0.16860 |
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Specification
Theβ-D-Glucopyranoside, 4-nitrophenyl2-(acetylamino)-2-deoxy-, with the CAS registry number of 3459-18-5, is also known as 4-Nitrophenyl-N-acetyl-beta-D-glucosaminide and 4-Nitrophenyl-N-acetyl-beta-D-glucosaminide. It belongs to the product categories of Substrates; Sugars, Carbohydrates & Glucosides; Carbohydrates & Derivatives. Its EINECS registry number is 222-398-7. This chemical's molecular formula is C14H18N2O8 and molecular weight is 342.3. What's more, its IUPAC name is N-[(2S, 3R, 4R, 5S, 6R)-4, 5-Dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide. In addition, it must be stored in airtight containers and placed in a dry, ventilated place at −20 °C. Meanwhile, it should avoid contact with light.
Physical properties aboutβ-D-Glucopyranoside, 4-nitrophenyl2-(acetylamino)-2-deoxy- are: (1)ACD/LogP: 0.00; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 23.69; (8)ACD/KOC (pH 7.4): 23.69; (9)#H bond acceptors: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 112.28 Å2; (13)Index of Refraction: 1.619; (14)Molar Refractivity: 79.52 cm3; (15)Molar Volume: 226.4 cm3; (16)Polarizability: 31.52×10-24 cm3; (17)Surface Tension: 75.1 dyne/cm; (18)Density: 1.51 g/cm3; (19)Flash Point: 374 °C; (20)Enthalpy of Vaporization: 106.87 kJ/mol; (21)Boiling Point: 694.7 °C at 760 mmHg; (22)Vapour Pressure: 2.91E-20 mmHg at 25 °C; (23)Melting Point: 210-212 °C.
Preparation: this chemical is prepared by (4-Nitro-phenyl)-(tri-O-acetyl-2-acetylamino-2-deoxy-β-D-glucopyranoside). reagent NaOMe and solvent Methanol. The yield is about 100 %.
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Uses: (1)it can be used as substrate for the rapid colorimetric assay of N-Acetyl-beta-glucosaminidase in human urine; (2)it is used to produce other chemicals. For example, it is used to produce 4-Nitrophenyl 2-acetamido-6-O-chloroacetyl-2-deoxy-β-D-glucopyranoside. The reaction needs solvents Dioxane and Dimethylformamide. The reation time of this reaction is 15 minutes. The yield is about 66 %.
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When you are using this chemical, please be cautious about it as the following:
The dust of this chemical can not be breathed. And you should avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1NC(=O)C)CO)cc2
(2) InChI: InChI=1/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)
(3) InChIKey: OMRLTNCLYHKQCK-UHFFFAOYAV