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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
Names and Synonyms:
Ixazomib
Ninlaro
Boronic acid, B-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-
B-[(1R)-1-[[2-[(2,5-Dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
MLN 2238
Ixazomib
(R)-1-(2-(2,5-Dichlorobenzamido)acetamido)-3-methylbutylboronicacid
Identifiers:
SMILES:
CC(C)C[C@H](N=C(O)CN=C(O)c1cc(Cl)ccc1Cl)B(O)O
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
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 | 361.03 g/mol | CAS Common Chemistry |
| 361.034 g/mol | RDKit | |
| 360.081492848 g/mol | RDKit | |
| 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 |
| LogP | 2.6812000000000014 | RDKit |
| Molar Refractivity | 93.99320000000006 | RDKit |
