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Molecule
2-Acetamido-3,4,6-Tri-O-Acetyl-2-Deoxy-Α-D-Glucopyranosyl Chloride
CAS: 3068-34-6 · C14H20ClNO8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3068-34-6
- Molecular Formula
- C14H20ClNO8
- Molecular Mass
- 365.77 g/mol
Identifiers
CAS Registry Number
3068-34-6
SMILES
CC(=O)OC[C@H]1O[C@H](Cl)[C@H](N=C(C)O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChI Key
NAYYKQAWUWXLPD-KSTCHIGDSA-N
InChI
InChI=1S/C14H20ClNO8/c1-6(17)16-11-13(23-9(4)20)12(22-8(3)19)10(24-14(11)15)5-21-7(2)18/h10-14H,5H2,1-4H3,(H,16,17)/t10-,11-,12-,13-,14+/m1/s1
Names and Synonyms
- 2-Acetamido-3,4,6-Tri-O-Acetyl-2-Deoxy-Α-D-Glucopyranosyl Chloride Synonym
- α-D-Glucopyranosyl chloride, 2-(acetylamino)-2-deoxy-, 3,4,6-triacetate Synonym
- 2-Acetamido-2-deoxy-3,4,6-tri-O-acetyl-α-D-glucopyranosyl chloride Synonym
- 2-Acetamido-3,4,6-tri-O-acetyl-2-deoxy-α-D-glucopyranosyl chloride Synonym
- 1-Chloro-1-deoxy-2,3,4,6-tetra-O-acetyl-α-D-glucosamine Synonym
- N,3,4,6-O-Tetraacetyl-α-D-glucosaminyl chloride Synonym
- N-Acetyl-3,4,6-tri-O-acetyl-α-D-glucosamin-2-yl chloride Synonym
- 2-Acetamido-3,4,6-tri-O-acetyl-2-deoxya-D-glucopyranosyl chloride Synonym
- Glucopyranosyl chloride, 2-acetamido-2-deoxy-, 3,4,6-triacetate, α-D- Synonym
- Glucopyranosyl chloride, 2-acetamido-2-deoxy-, triacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 365.77 g/mol | CAS Common Chemistry |
| 365.76600000000013 g/mol | RDKit | |
| 365.766 g/mol | RDKit | |
| 365.763 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC1OC(Cl)C(NC(=O)C)C(OC(=O)C)C1OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H20ClNO8/c1-6(17)16-11-13(23-9(4)20)12(22-8(3)19)10(24-14(11)15)5-21-7(2)18/h10-14H,5H2,1-4H3,(H,16,17)/t10-,11-,12-,13-,14+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NAYYKQAWUWXLPD-KSTCHIGDSA-N | CAS Common Chemistry |
| Melting Point | 126-127 °C | CAS Common Chemistry |
| Name | 2-Acetamido-3,4,6-tri-O-acetyl-2-deoxy-α-D-glucopyranosyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 120.72000000000003 Ų | RDKit |
| 120.72 Ų | RDKit | |
| LogP | 0.7215999999999994 | RDKit |
| 0.7216 | RDKit | |
| Molar Refractivity | 81.78080000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 365.0877442799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 365.77 g/mol. Edit any field — others recompute live.
