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Molecule
N-Acetylgalactosamine
CAS: 1811-31-0 · C8H15NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1811-31-0
- Molecular Formula
- C8H15NO6
- Molecular Mass
- 221.21 g/mol
Identifiers
CAS Registry Number
1811-31-0
SMILES
CC(O)=N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChI Key
MBLBDJOUHNCFQT-OSMVPFSASA-N
InChI
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
Names and Synonyms
- N-Acetylgalactosamine Synonym
- D-Galactose, 2-(acetylamino)-2-deoxy- Synonym
- Galactose, 2-acetamido-2-deoxy-, D- Synonym
- Galactosamine, N-acetyl-, D- Synonym
- 2-(Acetylamino)-2-deoxy-D-galactose Synonym
- 2-Acetamido-2-deoxy-D-galactose Synonym
- N-Acetyl-D-galactosamine Synonym
- N-Acetyl-2-amino-2-deoxy-D-galactose Synonym
- N-Acetyl-2-amino-2-deoxygalactose Synonym
- N-Acetylgalactosamine Synonym
- 2-Deoxy-2-acetamido-D-galactose Synonym
- 2-N-Acetyl-D-galactosamine Synonym
- D-N-Acetylgalactosamine Synonym
- N-Acetylchondrosamine Synonym
- GalNAc Synonym
- N-Acetyl D-galactosamine Synonym
- 1: PN: WO2021037972 SEQID: 578 claimed sequence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.21 g/mol | CAS Common Chemistry |
| 221.209 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Acetylgalactosamine | CAS Common Chemistry |
| Canonical SMILES | O=CC(NC(=O)C)C(O)C(O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MBLBDJOUHNCFQT-OSMVPFSASA-N | CAS Common Chemistry |
| Melting Point | 159-160 °C | CAS Common Chemistry |
| Name | GalNAc | CAS Common Chemistry |
| N-Acetylgalactosamine | CAS Common Chemistry | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 130.58 Ų | RDKit |
| LogP | -2.394699999999999 | RDKit |
| -2.3947 | RDKit | |
| Molar Refractivity | 50.69600000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 221.0899372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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20
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.
