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Clofazimine
CAS: 2030-63-9 | C27H22Cl2N4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2030-63-9
Molecular Formula:
C27H22Cl2N4
Molecular Mass:
473.41 g/mol
Names and Synonyms:
Clofazimine
2-Phenazinamine, N,5-bis(4-chlorophenyl)-3,5-dihydro-3-[(1-methylethyl)imino]-
Phenazine, 3-(p-chloroanilino)-10-(p-chlorophenyl)-2,10-dihydro-2-(isopropylimino)-
N,5-Bis(4-chlorophenyl)-3,5-dihydro-3-[(1-methylethyl)imino]-2-phenazinamine
G 30320
3-(p-Chloroanilino)-10-(p-chlorophenyl)-2,10-dihydro-2-(isopropylimino)phenazine
Clofazimine
B 663 (pharmaceutical)
B 663
Chlofazimine
2-(4-Chloroanilino)-3-isopropylimino-5-(4-chlorophenyl)-3,5-dihydrophenazine
2-p-Chloroanilino-5-p-chlorophenyl-3,5-dihydro-3-isopropyliminophenazine
Lampren
Hansepran
Lamprene
NSC 141046
Identifiers:
SMILES:
CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
InChI:
InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3
Key Properties
Melting Point
210-212 °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 | 473.41 g/mol | CAS Common Chemistry |
| 473.40700000000015 g/mol | RDKit | |
| 472.12215206400003 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(C=C1)NC2=CC3=NC=4C=CC=CC4N(C5=CC=C(Cl)C=C5)C3=CC2=NC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WDQPAMHFFCXSNU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210-212 °C | CAS Common Chemistry |
| Name | Clofazimine | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 42.21 Ų | RDKit |
| LogP | 7.489800000000005 | RDKit |
| Molar Refractivity | 138.13569999999993 | RDKit |
