Back to Search
4-Methylumbelliferyl N-Acetyl-Β-D-Galactosaminide
CAS: 36476-29-6 | C18H21NO8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36476-29-6
Molecular Formula:
C18H21NO8
Molecular Mass:
379.37 g/mol
Names and Synonyms:
4-Methylumbelliferyl N-Acetyl-Β-D-Galactosaminide
2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-β-D-galactopyranosyl]oxy]-4-methyl-
7-[[2-(Acetylamino)-2-deoxy-β-D-galactopyranosyl]oxy]-4-methyl-2H-1-benzopyran-2-one
4-Methylumbelliferyl N-acetyl-β-galactosaminide
4-Methylumbelliferyl N-acetyl-β-D-galactosaminide
4-Methylumbelliferyl β-D-N-acetylgalactosaminide
4-Methylumbelliferyl β-D-acetylgalactosaminide
Identifiers:
SMILES:
CC(O)=N[C@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChI:
InChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-18,20,23-24H,7H2,1-2H3,(H,19,21)/t13-,15-,16+,17-,18-/m1/s1
Key Properties
Melting Point
226-226.5 °C @ Solvent: Ethanol, Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 379.37 g/mol | CAS Common Chemistry |
| 379.36500000000007 g/mol | RDKit | |
| 379.12671663199995 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C(OC3OC(CO)C(O)C(O)C3NC(=O)C)C=CC2C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-18,20,23-24H,7H2,1-2H3,(H,19,21)/t13-,15-,16+,17-,18-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QCTHLCFVVACBSA-SOVHRIKKSA-N | CAS Common Chemistry |
| Melting Point | 226-226.5 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | 4-Methylumbelliferyl N-acetyl-β-D-galactosaminide | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 141.95000000000002 Ų | RDKit |
| LogP | 0.2642200000000002 | RDKit |
| Molar Refractivity | 95.13520000000003 | RDKit |
