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Molecule
Glucosamine
CAS: 3416-24-8 · C6H13NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3416-24-8
- Molecular Formula
- C6H13NO5
- Molecular Mass
- 179.17 g/mol
Identifiers
CAS Registry Number
3416-24-8
SMILES
N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChI Key
FZHXIRIBWMQPQF-SLPGGIOYSA-N
InChI
InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1
Names and Synonyms
- Glucosamine Synonym
- D-Glucose, 2-amino-2-deoxy- Synonym
- 2-Amino-2-deoxy-D-glucose Synonym
- Chitosamine Synonym
- Glucosamine Synonym
- D-Glucosamine Synonym
- 2-Amino-2-deoxyglucose Synonym
- 2-Amino-2-deoxy-D-glucopyranose Synonym
- 2-Deoxy-2-aminoglucose Synonym
- 2-Deoxy-2-amino-D-glucose Synonym
- 2-Aminoglucose Synonym
- Glucosamine, D- Synonym
- Mediflex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.17 g/mol | CAS Common Chemistry |
| 179.17199999999997 g/mol | RDKit | |
| 179.172 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Glucosamine | CAS Common Chemistry |
| Canonical SMILES | O=CC(N)C(O)C(O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FZHXIRIBWMQPQF-SLPGGIOYSA-N | CAS Common Chemistry |
| Melting Point | 88 °C | CAS Common Chemistry |
| Name | Glucosamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 124.01000000000002 Ų | RDKit |
| 124.01 Ų | RDKit | |
| LogP | -3.4123999999999994 | RDKit |
| -3.4124 | RDKit | |
| Molar Refractivity | 39.14560000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 179.079372516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 179.17 g/mol. Edit any field — others recompute live.
