Molecular Structure of N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide (CAS NO.23646-68-6):
IUPAC Name: N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide
Empirical Formula: C14H18N2O8
Molecular Weight: 342.3013
H bond acceptors: 10
H bond donors: 4
Freely Rotating Bonds: 8
Polar Surface Area: 112.28 Å2
Index of Refraction: 1.619
Molar Refractivity: 79.52 cm3
Molar Volume: 226.4 cm3
Surface Tension: 75.1 dyne/cm
Density: 1.51 g/cm3
Flash Point: 374 °C
Enthalpy of Vaporization: 106.87 kJ/mol
Boiling Point: 694.7 °C at 760 mmHg
Vapour Pressure: 2.91E-20 mmHg at 25°C
Storage temp: −20°C
Solubility: DMF: 25 mg/mL, clear, faintly yellow
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)/t10-,11-,12+,13-,14+/m1/s1
Smiles
[N+](c1ccc(O[C@@H]2[C@@H]([C@H]([C@H]([C@H](CO)O2)O)O)NC(=O)C)cc1)([O-])=O
WGK Germany: 3
F: 3-10-21
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide , with CAS number of 23646-68-6, can be called P-nitrophenyl n-acetyl-alpha-d-galactosaminide ; p-nitrophenyl 2-acetamido-2-deoxy-alpha-d-galactopyranoside ; p-nitrophenyl 2-acetamido-2-deoxy-a-d-galactopyranoside ; 4-nitrophenyl-n-acetyl-alpha-d-galactosaminide ; 4-nitrophenyl-n-acetyl-alpha-d-galactosamine ; 4-nitrophenyl 2-acetamido-2-deoxy-alpha-d-galactopyranoside ; galnac-a-pnp ; p-nitrophenyl n-acetyl-a-d-*galactosamin ide .
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