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Neuraminic acid,N-(2-hydroxyacetyl)- (1113-83-3)

Identification
Name:Neuraminic acid,N-(2-hydroxyacetyl)-
Synonyms:D-glycero-D-galacto-2-Nonulosonicacid, 3,5-dideoxy-5-[(hydroxyacetyl)amino]-;D-glycero-D-galacto-Nonulosonicacid, 3,5-dideoxy-5-glycolamido- (8CI);Neuraminic acid, N-(hydroxyacetyl)-(9CI);Neuraminic acid, N-glycolyl- (7CI);Glycolylneuraminic acid;N-Glycoloylneuraminic acid;
CAS:1113-83-3
Molecular Formula: C11H19NO10
Molecular Weight: 311.24268
InChI: InChI=1S/C10H17NO10/c12-1-3(14)6(16)7(17)5(11-4(15)2-13)8(18)9(19)10(20)21/h3,5-8,12-14,16-18H,1-2H2,(H,11,15)(H,20,21)/t3-,5+,6-,7-,8-/m1/s1
Molecular Structure: (C11H19NO10) D-glycero-D-galacto-2-Nonulosonicacid, 3,5-dideoxy-5-[(hydroxyacetyl)amino]-;D-glycero-D-galacto-Non...
Properties
Density:1.75 g/cm3
Refractive index:1.62
Water Solubility:CLEAR COLORLESS SOLUTION AT 1MG PLUS 0.05ML OF WATER
Solubility:CLEAR COLORLESS SOLUTION AT 1MG PLUS 0.05ML OF WATER
Appearance:White to off-white powder
Specification:

The CAS register number of N-Glycolylneuraminic acid is 1113-83-3. It also can be called as D-glycero-D-galacto-2-Nonulosonic acid, 3,5-dideoxy-5-((hydroxyacetyl)amino)- and the IUPAC name about this chemical is (2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid. The molecular formula about this chemical is C11H19NO10 and molecular weight is 325.27. It belongs to the following product categories, such as Miscellaneous Biochemicals; 13C & 2H Sugars; Carbohydrates & Derivatives and so on.

Physical properties about N-Glycolylneuraminic acid are: (1)ACD/LogP: -3.46; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -6.55; (4)ACD/LogD (pH 7.4): -7.19; (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: 11; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 111.22Å2; (13)Index of Refraction: 1.644; (14)Molar Refractivity: 67.2 cm3; (15)Molar Volume: 185.4 cm3; (16)Polarizability: 26.64x10-24cm3; (17)Surface Tension: 113.5 dyne/cm; (18)Enthalpy of Vaporization: 145.98 kJ/mol; (19)Boiling Point: 884.2 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@]1(O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C1
(2)InChI: InChI=1/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1
(3)InChIKey: FDJKUWYYUZCUJX-AJKRCSPLBU
(4)Std. InChI: InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1
(5)Std. InChIKey: FDJKUWYYUZCUJX-AJKRCSPLSA-N

Storage Temperature: −20°C
Safety Data
 

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