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24751-40-4

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Basic Information
CAS No.: 24751-40-4
Name: 5-N-acetyl-2-O-(3-methoxyphenyl)-alpha-D-neuraminic acid
Article Data: 1
Molecular Structure:
Molecular Structure of 24751-40-4 (5-N-acetyl-2-O-(3-methoxyphenyl)-alpha-D-neuraminic acid)
Formula: C18H25NO10
Molecular Weight: 415.397
Synonyms: D-glycero-D-galacto-Nonulopyranosidonicacid, m-methoxyphenyl 5-acetamido-3,5-dideoxy-, a- (8CI);D-glycero-a-D-galacto-2-Nonulopyranosidonic acid, 3-methoxyphenyl5-(acetylamino)-3,5-dideoxy-;2-(3-Methoxyphenyl)-N-acetyl-a-neuraminic acid;2-(3'-Methoxyphenyl)-N-acetyl-a-neuraminic acid;2-O-(3-Methoxyphenyl)-N-acetyl-a-neuraminic acid;
Density: 1.49 g/cm3
Boiling Point: 803.3 °C at 760 mmHg
Flash Point: 439.6 °C
PSA: 175.01000
LogP: -1.38560
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Specification

The a-Neuraminic acid,N-acetyl-2-O-(3-methoxyphenyl)-, with the CAS registry number 24751-40-4, is also known as 2(3'-Methoxyphenyl)-N-acetylneuraminic acid. This chemical's molecular formula is C18H25NO10 and molecular weight is 415.3918. What's more, its systematic name is 3-Methoxyphenyl 5-(acetylamino)-3,5-dideoxy-D-glycero-α-D-galacto-non-2-ulopyranosidonic acid.

Physical properties about a-Neuraminic acid,N-acetyl-2-O-(3-methoxyphenyl)- are: (1)ACD/LogP: -1.08; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -4.64; (4)ACD/LogD (pH 7.4): -4.82; (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: 6; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 111.22 Å2; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 96.95 cm3; (15)Molar Volume: 277.4 cm3; (16)Polarizability: 38.43×10-24cm3; (17)Surface Tension: 77.7 dyne/cm; (18)Density: 1.49 g/cm3; (19)Flash Point: 439.6 °C; (20)Enthalpy of Vaporization: 122.47 kJ/mol; (21)Boiling Point: 803.3 °C at 760 mmHg; (22)Vapour Pressure: 3.08E-27 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)[C@]2(Oc1cccc(OC)c1)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C2
(2) InChI:
InChI=1/C18H25NO10/c1-9(21)19-14-12(22)7-18(17(25)26,29-16(14)15(24)13(23)8-20)28-11-5-3-4-10(6-11)27-2/h3-6,12-16,20,22-24H,7-8H2,1-2H3,(H,19,21)(H,25,26)/t12-,13+,14+,15+,16+,18+/m0/s1
(3) InChIKey: FFQZDUPSNPAFTE-DGYIVEFIBG