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Bedaquiline
CAS: 843663-66-1 | C32H31BrN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
843663-66-1
Molecular Formula:
C32H31BrN2O2
Molecular Mass:
555.52 g/mol
Names and Synonyms:
Bedaquiline
3-Quinolineethanol, 6-bromo-α-[2-(dimethylamino)ethyl]-2-methoxy-α-1-naphthalenyl-β-phenyl-, (αS,βR)-
(αS,βR)-6-Bromo-α-[2-(dimethylamino)ethyl]-2-methoxy-α-1-naphthalenyl-β-phenyl-3-quinolineethanol
R 207910
TMC 207
Bedaquiline
Sirturo
Identifiers:
SMILES:
COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
InChI:
InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1
Key Properties
Melting Point
104 °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 | 555.52 g/mol | CAS Common Chemistry |
| 555.5160000000003 g/mol | RDKit | |
| 554.156890332 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC2=NC(OC)=C(C=C2C1)C(C=3C=CC=CC3)C(O)(C4=CC=CC=5C=CC=CC54)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QUIJNHUBAXPXFS-XLJNKUFUSA-N | CAS Common Chemistry |
| Melting Point | 104 °C | CAS Common Chemistry |
| Name | Bedaquiline | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 45.59 Ų | RDKit |
| LogP | 7.1305000000000085 | RDKit |
| Molar Refractivity | 155.2957999999997 | RDKit |
