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Molecule
Ixazomib
CAS: 1072833-77-2 · C14H19BCl2N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1072833-77-2
- Molecular Formula
- C14H19BCl2N2O4
- Molecular Mass
- 361.03 g/mol
Identifiers
CAS Registry Number
1072833-77-2
SMILES
CC(C)C[C@H](N=C(O)CN=C(O)c1cc(Cl)ccc1Cl)B(O)O
InChI Key
MXAYKZJJDUDWDS-LBPRGKRZSA-N
InChI
InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1
Names and Synonyms
- Ixazomib Common Name
- Ninlaro Synonym
- Boronic acid, B-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]- Synonym
- B-[(1R)-1-[[2-[(2,5-Dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid Synonym
- MLN 2238 Synonym
- Ixazomib Synonym
- (R)-1-(2-(2,5-Dichlorobenzamido)acetamido)-3-methylbutylboronicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 361.03 g/mol | CAS Common Chemistry |
| 361.034 g/mol | RDKit | |
| 361.026 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NCC(=O)NC(B(O)O)CC(C)C)C1=CC(Cl)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MXAYKZJJDUDWDS-LBPRGKRZSA-N | CAS Common Chemistry |
| Name | Ixazomib | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 105.64000000000001 Ų | RDKit |
| 105.64 Ų | RDKit | |
| LogP | 2.6812000000000014 | RDKit |
| 2.6812 | RDKit | |
| Molar Refractivity | 93.99320000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 360.081492848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 361.03 g/mol. Edit any field — others recompute live.
