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14131-68-1

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Basic Information
CAS No.: 14131-68-1
Name: 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOSAMINE
Article Data: 108
Molecular Structure:
Molecular Structure of 14131-68-1 (2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOSAMINE)
Formula: C8H16N2O5
Molecular Weight: 221.21
Synonyms: Glucopyranose,2-acetamido-2-deoxy-, b-D- (8CI);2-Acetamido-2-deoxy-b-D-glucopyranose;2-Acetamido-2-deoxy-b-D-glucose;2-Deoxy-2-acetamido-b-D-glucopyranose;N-Acetyl-b-D-glucosamine;b-N-Acetyl-D-glucosamine;b-N-Acetylglucosamine;
EINECS: 231-368-2
Density: 1.5g/cm3
Melting Point: 182-183.5 °C
Boiling Point: 595.4°C at 760mmHg
Flash Point: 313.9°C
PSA: 125.04000
LogP: -2.02000
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Specification

The 2-Acetamido-2-deoxy-beta-D-glucopyranosylamine, with CAS registry number of 14131-68-1, has the systematic name of 2-(acetylamino)-2-deoxy-beta-D-glucopyranose. And it is also named beta-D-glucopyranose, 2-(acetylamino)-2-deoxy- and N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Physical properties about this chemical are: (1)ACD/LogP: -2.48; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.48; (4)ACD/LogD (pH 7.4): -2.48; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.07; (8)ACD/KOC (pH 7.4): 1.07; (9)#H bond acceptors: 7; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 66.46 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 48.57 cm3; (15)Molar Volume: 146.8 cm3; (16)Polarizability: 19.25×10-24cm3; (17)Surface Tension: 75.1 dyne/cm; (18)Enthalpy of Vaporization: 101.81 kJ/mol; (19)Vapour Pressure: 1.18E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)CO)C
(2)InChI: InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1
(3)InChIKey: OVRNDRQMDRJTHS-FMDGEEDCBL
(4)Std. InChI: InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1
(5)Std. InChIKey: OVRNDRQMDRJTHS-FMDGEEDCSA-N