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Ixazomib Citrate
CAS: 1239908-20-3 | C20H23BCl2N2O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1239908-20-3
Molecular Formula:
C20H23BCl2N2O9
Molecular Mass:
517.13 g/mol
Names and Synonyms:
Ixazomib Citrate
1,3,2-Dioxaborolane-4,4-diacetic acid, 2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-
2-[(1R)-1-[[2-[(2,5-Dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diacetic acid
Ixazomib citrate
MLN 9708
(R)-2,2′-(2-(1-(2-(2,5-Dichlorobenzamido)acetamido)-3-methylbutyl)-5-oxo-1,3,2-dioxaborolane-4,4-diyl)diacetic acid
Identifiers:
SMILES:
CC(C)C[C@H](N=C(O)CN=C(O)c1cc(Cl)ccc1Cl)B1OC(=O)C(CC(=O)O)(CC(=O)O)O1
InChI:
InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-19(32)20(34-21,7-16(27)28)8-17(29)30)25-15(26)9-24-18(31)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,31)(H,25,26)(H,27,28)(H,29,30)/t14-/m0/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 | 517.13 g/mol | CAS Common Chemistry |
| 517.1270000000003 g/mol | RDKit | |
| 516.0873660759999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1(OB(OC1=O)C(NC(=O)CNC(=O)C2=CC(Cl)=CC=C2Cl)CC(C)C)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-19(32)20(34-21,7-16(27)28)8-17(29)30)25-15(26)9-24-18(31)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,31)(H,25,26)(H,27,28)(H,29,30)/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MBOMYENWWXQSNW-AWEZNQCLSA-N | CAS Common Chemistry |
| Name | Ixazomib citrate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 175.30999999999997 Ų | RDKit |
| LogP | 2.9582000000000006 | RDKit |
| Molar Refractivity | 123.96920000000009 | RDKit |
