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N-Acetylneuraminic Acid
CAS: 131-48-6 | C11H19NO9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
131-48-6
Molecular Formula:
C11H19NO9
Molecular Mass:
309.27 g/mol
Names and Synonyms:
N-Acetylneuraminic Acid
Neuraminic acid, N-acetyl-
D-glycero-D-galacto-Nonulosonic acid, 5-acetamido-3,5-dideoxy-
Lactaminic acid
D-glycero-D-galacto-2-Nonulosonic acid, 5-(acetylamino)-3,5-dideoxy-
N-Acetylneuraminic acid
Acetylneuraminic acid
NANA
N-Acetyl-D-neuraminic acid
5-N-Acetyl-D-neuraminic acid
Aceneuramic acid
N-Acetylneuramic acid
N-Acetylsialic acid
5-N-Acetylneuraminic acid
UX 001
Identifiers:
SMILES:
CC(O)=N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)C(=O)O
InChI:
InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1
Key Properties
Melting Point
182-185 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.27 g/mol | CAS Common Chemistry |
| 309.271 g/mol | RDKit | |
| 309.105981188 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Acetylneuraminic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=O)CC(O)C(NC(=O)C)C(O)C(O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KBGAYAKRZNYFFG-BOHATCBPSA-N | CAS Common Chemistry |
| Melting Point | 182-185 °C (decomp) | CAS Common Chemistry |
| Name | Acetylneuraminic acid | CAS Common Chemistry |
| N-Acetylneuraminic acid | CAS Common Chemistry | |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 188.10999999999999 Ų | RDKit |
| LogP | -3.1889000000000003 | RDKit |
| Molar Refractivity | 67.89860000000003 | RDKit |
