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Molecule
Β-D-Glucopyranose, 2-Amino-2-Deoxy-, 1,3,4,6-Tetraacetate, Hydrochloride (1:1)
CAS: 10034-20-5 · C14H22ClNO9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10034-20-5
- Molecular Formula
- C14H22ClNO9
- Molecular Mass
- 383.78 g/mol
Identifiers
CAS Registry Number
10034-20-5
SMILES
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](N)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.Cl
InChI Key
BQLUYAHMYOLHBX-XAWYEFCRSA-N
InChI
InChI=1S/C14H21NO9.ClH/c1-6(16)20-5-10-12(21-7(2)17)13(22-8(3)18)11(15)14(24-10)23-9(4)19;/h10-14H,5,15H2,1-4H3;1H/t10-,11-,12-,13-,14-;/m1./s1
Names and Synonyms
- Β-D-Glucopyranose, 2-Amino-2-Deoxy-, 1,3,4,6-Tetraacetate, Hydrochloride (1:1) Systematic Name
- β-D-Glucopyranose, 2-amino-2-deoxy-, 1,3,4,6-tetraacetate, hydrochloride (1:1) Synonym
- Glucopyranose, 2-amino-2-deoxy-, 1,3,4,6-tetraacetate, hydrochloride, β-D- Synonym
- β-D-Glucopyranose, 2-amino-2-deoxy-, 1,3,4,6-tetraacetate, hydrochloride Synonym
- 2-Amino-2-deoxy-1,3,4,6-tetra-O-acetyl-β,D-glucopyranose hydrochloride Synonym
- NSC 82044 Synonym
- 1,3,4,6-Tetra-O-acetyl-β-D-glucosamine hydrochloride Synonym
- 1,3,4,6-Tetra-O-acetyl-2-amino-2-deoxy-β-D-glucopyranose hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 383.78 g/mol | CAS Common Chemistry |
| 383.7810000000001 g/mol | RDKit | |
| 383.781 g/mol | RDKit | |
| 383.778 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCC1OC(OC(=O)C)C(N)C(OC(=O)C)C1OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H21NO9.ClH/c1-6(16)20-5-10-12(21-7(2)17)13(22-8(3)18)11(15)14(24-10)23-9(4)19;/h10-14H,5,15H2,1-4H3;1H/t10-,11-,12-,13-,14-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BQLUYAHMYOLHBX-XAWYEFCRSA-N | CAS Common Chemistry |
| Melting Point | 230 °C (decomp) | CAS Common Chemistry |
| Name | β-D-Glucopyranose, 2-amino-2-deoxy-, 1,3,4,6-tetraacetate, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 140.45000000000002 Ų | RDKit |
| 140.45 Ų | RDKit | |
| LogP | -0.5499999999999983 | RDKit |
| -0.55 | RDKit | |
| Molar Refractivity | 83.39140000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 383.09830896399995 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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20
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| 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.
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MW = 383.78 g/mol. Edit any field — others recompute live.
