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Molecule
N-Acetyl-Α-D-Glucosamine
CAS: 10036-64-3 · C8H15NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10036-64-3
- Molecular Formula
- C8H15NO6
- Molecular Mass
- 221.21 g/mol
Identifiers
CAS Registry Number
10036-64-3
SMILES
CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
InChI Key
OVRNDRQMDRJTHS-PVFLNQBWSA-N
InChI
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1
Names and Synonyms
- N-Acetyl-Α-D-Glucosamine Common Name
- 2-Acetamido-2-deoxy-α-D-glucose Synonym
- α-D-Glucopyranose, 2-(acetylamino)-2-deoxy- Synonym
- Glucopyranose, 2-acetamido-2-deoxy-, α-D- Synonym
- 2-(Acetylamino)-2-deoxy-α-D-glucopyranose Synonym
- α-N-Acetyl-D-glucosamine Synonym
- 2-Acetamido-2-deoxy-α-D-glucopyranose Synonym
- N-Acetyl-α-D-glucosamine Synonym
- 2-Deoxy-2-acetamido-α-D-glucopyranose Synonym
- α-N-Acetylglucosamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.21 g/mol | CAS Common Chemistry |
| 221.20899999999997 g/mol | RDKit | |
| 221.209 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1C(O)OC(CO)C(O)C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OVRNDRQMDRJTHS-PVFLNQBWSA-N | CAS Common Chemistry |
| Melting Point | 209-210 °C (decomp) @ Solvent: Water, Ethanol, Diethyl ether | CAS Common Chemistry |
| Name | N-Acetyl-α-D-glucosamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 122.74000000000002 Ų | RDKit |
| 122.74 Ų | RDKit | |
| LogP | -2.237299999999999 | RDKit |
| -2.2373 | RDKit | |
| Molar Refractivity | 49.50500000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 221.0899372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 221.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15NO6.
