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Molecule
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
Identifiers
CAS Registry Number
2030-63-9
SMILES
CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
InChI Key
WDQPAMHFFCXSNU-UHFFFAOYSA-N
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
Names and Synonyms
- Clofazimine Synonym
- 2-Phenazinamine, N,5-bis(4-chlorophenyl)-3,5-dihydro-3-[(1-methylethyl)imino]- Synonym
- Phenazine, 3-(p-chloroanilino)-10-(p-chlorophenyl)-2,10-dihydro-2-(isopropylimino)- Synonym
- N,5-Bis(4-chlorophenyl)-3,5-dihydro-3-[(1-methylethyl)imino]-2-phenazinamine Synonym
- G 30320 Synonym
- 3-(p-Chloroanilino)-10-(p-chlorophenyl)-2,10-dihydro-2-(isopropylimino)phenazine Synonym
- Clofazimine Synonym
- B 663 (pharmaceutical) Synonym
- B 663 Synonym
- Chlofazimine Synonym
- 2-(4-Chloroanilino)-3-isopropylimino-5-(4-chlorophenyl)-3,5-dihydrophenazine Synonym
- 2-p-Chloroanilino-5-p-chlorophenyl-3,5-dihydro-3-isopropyliminophenazine Synonym
- Lampren Synonym
- Hansepran Synonym
- Lamprene Synonym
- NSC 141046 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 473.41 g/mol | CAS Common Chemistry |
| 473.40700000000015 g/mol | RDKit | |
| 473.407 g/mol | RDKit | |
| 473.401 g/mol | chempirical lib | |
| 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 |
| 3 | 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 |
| 7.4898 | RDKit | |
| Molar Refractivity | 138.13569999999993 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 472.12215206400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| 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.
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MW = 473.41 g/mol. Edit any field — others recompute live.
