CAS No.130525-62-1,4-amino-2-deoxy-2,3-didehydro-N-acetylneuraminic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	130525-62-1
Name:	4-amino-2-deoxy-2,3-didehydro-N-acetylneuraminic acid

Formula:	C₁₁H₁₈N₂O₇
Molecular Weight:	290.273
Synonyms:	4-AM-DANA;
Density:	1.53 g/cm³
Boiling Point:	734.5 °C at 760 mmHg
Flash Point:	398 °C
PSA:	162.34000
LogP:	-2.00900

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Specification

The D-glycero-D-galacto-Non-2-enonicacid, 5-(acetylamino)-4-amino-2,6-anhydro-3,4,5-trideoxy- is an organic compound with the formula C₁₁H₁₈N₂O₇. The IUPAC name of this chemical is (2R,4S)-3-acetamido-4-amino-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid. With the CAS registry number 130525-62-1, it is also named as 4-Amino-2-deoxy-2,3-didehydro-N-acetylneuraminic acid.

The other characteristics of D-glycero-D-galacto-Non-2-enonicacid, 5-(acetylamino)-4-amino-2,6-anhydro-3,4,5-trideoxy- can be summarized as: (1)ACD/LogP: -3.56; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -5.98; (4)ACD/LogD (pH 7.4): -6.37; (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: 9; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 9; (12)Index of Refraction: 1.611; (13)Molar Refractivity: 65.89 cm³; (14)Molar Volume: 189.6 cm³; (15)Polarizability: 26.12×10^-24 cm³; (16)Surface Tension: 82.4 dyne/cm; (17)Enthalpy of Vaporization: 122.36 kJ/mol; (18)Vapour Pressure: 6.64E-25 mmHg at 25°C; (19)Rotatable Bond Count: 5; (20)Tautomer Count: 2; (21)Exact Mass: 290.111401; (22)MonoIsotopic Mass: 290.111401; (23)Topological Polar Surface Area: 162; (24)Heavy Atom Count: 20; (25)Complexity: 412; (26)Defined Atom StereoCenter Count: 4; (27)Undefined Atom StereoCenter Count: 1.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)C=1O[C@@H]([C@@H](O)[C@@H](O)CO)C(NC(=O)C)[C@H](C=1)N
2. InChI:InChI=1/C11H18N2O7/c1-4(15)13-8-5(12)2-7(11(18)19)20-10(8)9(17)6(16)3-14/h2,5-6,8-10,14,16-17H,3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6-,8?,9-,10+/m0/s1
3. InChIKey:NKENBBIXEGPQLS-FHSOLVJLBF
4. Std. InChI:InChI=1S/C11H18N2O7/c1-4(15)13-8-5(12)2-7(11(18)19)20-10(8)9(17)6(16)3-14/h2,5-6,8-10,14,16-17H,3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6-,8?,9-,10+/m0/s1
5. Std. InChIKey:NKENBBIXEGPQLS-FHSOLVJLSA-N