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Miglustat
CAS: 72599-27-0 | C10H21NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72599-27-0
Molecular Formula:
C10H21NO4
Molecular Mass:
219.28 g/mol
Names and Synonyms:
Miglustat
3,4,5-Piperidinetriol, 1-butyl-2-(hydroxymethyl)-, (2R,3R,4R,5S)-
3,4,5-Piperidinetriol, 1-butyl-2-(hydroxymethyl)-, [2R-(2α,3β,4α,5β)]-
(2R,3R,4R,5S)-1-Butyl-2-(hydroxymethyl)-3,4,5-piperidinetriol
N-Butyl-1-deoxynojirimycin
N-Butyldeoxynojirimycin
SC 48334
N-Butylmoranoline
NB-DNJ
Miglustat
OGT 918
Zavesca
Brazaves
AT 2221
N-butyl-DNJ
(2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
ATB200/AT2221
D-NBDNJ
Yargesa
Identifiers:
SMILES:
CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChI:
InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1
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 | 219.28 g/mol | CAS Common Chemistry |
| 219.28099999999998 g/mol | RDKit | |
| 219.147058152 g/mol | RDKit | |
| Canonical SMILES | OCC1N(CCCC)CC(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UQRORFVVSGFNRO-UTINFBMNSA-N | CAS Common Chemistry |
| Name | Miglustat | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 84.16000000000001 Ų | RDKit |
| LogP | -1.4542999999999995 | RDKit |
| Molar Refractivity | 55.37520000000005 | RDKit |
