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1-Deoxynojirimycin
CAS: 19130-96-2 | C6H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19130-96-2
Molecular Formula:
C6H13NO4
Molecular Mass:
163.17 g/mol
Names and Synonyms:
1-Deoxynojirimycin
3,4,5-Piperidinetriol, 2-(hydroxymethyl)-, (2R,3R,4R,5S)-
Glucopyranose, 5-amino-1,5-dideoxy-, D-
3,4,5-Piperidinetriol, 2-(hydroxymethyl)-, [2R-(2α,3β,4α,5β)]-
(2R,3R,4R,5S)-2-(Hydroxymethyl)-3,4,5-piperidinetriol
Nojirimycin, 1-deoxy-
1-Deoxynojirimycin
D-Glucitol, 1,5-dideoxy-1,5-imino-
Moranoline
5-Amino-1,5-dideoxy-D-glucopyranose
Moranolin
Deoxynojirimycin
BAY-h 5595
1,5-Dideoxy-1,5-imino-D-glucitol
D-1-Deoxynojirimycin
Duvoglustat
Identifiers:
SMILES:
OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChI:
InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1
Key Properties
Melting Point
204-205 °C
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 | 163.17 g/mol | CAS Common Chemistry |
| 163.173 g/mol | RDKit | |
| 163.084457896 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Deoxynojirimycin | CAS Common Chemistry |
| Canonical SMILES | OCC1NCC(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LXBIFEVIBLOUGU-JGWLITMVSA-N | CAS Common Chemistry |
| Melting Point | 204-205 °C | CAS Common Chemistry |
| Name | Deoxynojirimycin | CAS Common Chemistry |
| 1-Deoxynojirimycin | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 92.95 Ų | RDKit |
| LogP | -2.9667999999999988 | RDKit |
| Molar Refractivity | 36.896899999999995 | RDKit |
