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Desthiobiotin
CAS: 533-48-2 | C10H18N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
533-48-2
Molecular Formula:
C10H18N2O3
Molecular Mass:
214.27 g/mol
Names and Synonyms:
Desthiobiotin
4-Imidazolidinehexanoic acid, 5-methyl-2-oxo-, (4R,5S)-
4-Imidazolidinehexanoic acid, 5-methyl-2-oxo-, (4R-cis)-
(4R,5S)-5-Methyl-2-oxo-4-imidazolidinehexanoic acid
Biotin, dethio-
Desthiobiotin
Dethiobiotin
d-Dethiobiotin
5-Methyl-2-oxo-4-imidazolidinecaproic acid
ε-(4-Methyl-5-imidazolidone-2)caproic acid
4-Methyl-5-(ω-carboxyamyl)imidazolidone-2
(+)-Dethiobiotin
Identifiers:
SMILES:
C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O
InChI:
InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1
Key Properties
Melting Point
157 °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 | 214.27 g/mol | CAS Common Chemistry |
| 214.26499999999996 g/mol | RDKit | |
| 214.131742436 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(C)C(N1)CCCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AUTOLBMXDDTRRT-JGVFFNPUSA-N | CAS Common Chemistry |
| Melting Point | 157 °C | CAS Common Chemistry |
| Name | Desthiobiotin | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 81.92 Ų | RDKit |
| LogP | 1.2958 | RDKit |
| Molar Refractivity | 57.170300000000026 | RDKit |
