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Molecule
Ixazomib Citrate
CAS: 1239908-20-3 · C20H23BCl2N2O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1239908-20-3
- Molecular Formula
- C20H23BCl2N2O9
- Molecular Mass
- 517.13 g/mol
Identifiers
CAS Registry Number
1239908-20-3
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 Key
MBOMYENWWXQSNW-AWEZNQCLSA-N
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
Names and Synonyms
- Ixazomib Citrate Common Name
- 1,3,2-Dioxaborolane-4,4-diacetic acid, 2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo- Synonym
- 2-[(1R)-1-[[2-[(2,5-Dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diacetic acid Synonym
- Ixazomib citrate Synonym
- MLN 9708 Synonym
- (R)-2,2′-(2-(1-(2-(2,5-Dichlorobenzamido)acetamido)-3-methylbutyl)-5-oxo-1,3,2-dioxaborolane-4,4-diyl)diacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 517.13 g/mol | CAS Common Chemistry |
| 517.1270000000003 g/mol | RDKit | |
| 517.127 g/mol | RDKit | |
| 517.119 g/mol | chempirical lib | |
| 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 |
| 175.31 Ų | RDKit | |
| LogP | 2.9582000000000006 | RDKit |
| 2.9582 | RDKit | |
| 2.91 | chempirical lib | |
| Molar Refractivity | 123.96920000000009 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.45 | RDKit |
| Exact Mass | 516.0873660759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 517.13 g/mol. Edit any field — others recompute live.
