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Molecule
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
Identifiers
CAS Registry Number
72599-27-0
SMILES
CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChI Key
UQRORFVVSGFNRO-UTINFBMNSA-N
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
Names and Synonyms
- Miglustat Synonym
- 3,4,5-Piperidinetriol, 1-butyl-2-(hydroxymethyl)-, (2R,3R,4R,5S)- Synonym
- 3,4,5-Piperidinetriol, 1-butyl-2-(hydroxymethyl)-, [2R-(2α,3β,4α,5β)]- Synonym
- (2R,3R,4R,5S)-1-Butyl-2-(hydroxymethyl)-3,4,5-piperidinetriol Synonym
- N-Butyl-1-deoxynojirimycin Synonym
- N-Butyldeoxynojirimycin Synonym
- SC 48334 Synonym
- N-Butylmoranoline Synonym
- NB-DNJ Synonym
- Miglustat Synonym
- OGT 918 Synonym
- Zavesca Synonym
- Brazaves Synonym
- AT 2221 Synonym
- N-butyl-DNJ Synonym
- (2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol Synonym
- ATB200/AT2221 Synonym
- D-NBDNJ Synonym
- Yargesa Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.28 g/mol | CAS Common Chemistry |
| 219.28099999999998 g/mol | RDKit | |
| 219.281 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 |
| 84.16 Ų | RDKit | |
| 83.93 Ų | chempirical lib | |
| LogP | -1.4542999999999995 | RDKit |
| -1.4543 | RDKit | |
| Molar Refractivity | 55.37520000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 219.147058152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 219.28 g/mol. Edit any field — others recompute live.
