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4271-28-7

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Basic Information
CAS No.: 4271-28-7
Name: N-ACETYL-D-GLUCOSAMINITOL
Article Data: 17
Molecular Structure:
Molecular Structure of 4271-28-7 (N-ACETYL-D-GLUCOSAMINITOL)
Formula: C8H17NO6
Molecular Weight: 223.22
Synonyms: Glucitol,2-acetamido-2-deoxy- (7CI);Glucitol, 2-acetamido-2-deoxy-, D- (8CI);Sorbitol,2-acetamido-2-deoxy- (6CI);2-Acetamido-2-deoxy-D-glucitol;N-Acetyl-D-glucosaminitol;N-Acetyl-D-glucosaminol;N-Acetylglucosaminitol;
Density: 1.434 g/cm3
Boiling Point: 656.5 °C at 760 mmHg
Flash Point: 350.8 °C
PSA: 130.25000
LogP: -3.05070
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Specification

The D-Glucitol,2-(acetylamino)-2-deoxy-, with the CAS registry number 4271-28-7, is also known as 2-Acetamido-2-deoxy-D-glucitol. This chemical's molecular formula is C8H17NO6 and molecular weight is 223.22. What's more, its IUPAC name is N-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]acetamide.

Physical properties of D-Glucitol,2-(acetylamino)-2-deoxy- are: (1)ACD/LogP: -3.49; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -3.49; (4)ACD/LogD (pH 7.4): -3.49; (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: 7; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 66.46 Å2; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 50.24 cm3; (15)Molar Volume: 155.5 cm3; (16)Polarizability: 19.91×10-24cm3; (17)Surface Tension: 74.2 dyne/cm; (18)Density: 1.434 g/cm3; (19)Flash Point: 350.8 °C; (20)Enthalpy of Vaporization: 110.67 kJ/mol; (21)Boiling Point: 656.5 °C at 760 mmHg; (22)Vapour Pressure: 5.08E-20 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)NC(CO)C(C(C(CO)O)O)O
(2)Isomeric SMILES: CC(=O)N[C@@H](CO)[C@H]([C@@H]([C@@H](CO)O)O)O
(3)InChI: InChI=1S/C8H17NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h5-8,10-11,13-15H,2-3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1
(4)InChIKey: DWAICOVNOFPYLS-LXGUWJNJSA-N