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Itraconazole
CAS: 84625-61-6 | C35H38Cl2N8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84625-61-6
Molecular Formula:
C35H38Cl2N8O4
Molecular Mass:
705.65 g/mol
Names and Synonyms:
Itraconazole
3H-1,2,4-Triazol-3-one, 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]phenyl]-2,4-dihydro-2-(1-methylpropyl)-, rel-
rel-4-[4-[4-[4-[[(2R,4S)-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]phenyl]-2,4-dihydro-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one
Itraconazole
R 51211
Oriconazole
Sporanox
Orungal
Itrizole
Triasporin
Sempera
Canditral
Traconal
Sporamelt
Spherazole CR
Spherazole IR
Sporonox
Sporal
Itrac
Cladosal 100
Itralek
Sporanox IV
Candistat
cis-Itraconazole
SUBA Itraconazole
Orungamin
PUR 1900
Fungitraxx
Identifiers:
SMILES:
CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChI:
InChI=1/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/s2
Key Properties
Melting Point
166.2 °C
CAS Common Chemistry
Density
1.27 g/cm³
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 | 705.65 g/mol | CAS Common Chemistry |
| 705.6470000000002 g/mol | RDKit | |
| 704.2393070560003 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.27 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1N(N=CN1C2=CC=C(C=C2)N3CCN(C4=CC=C(OCC5OC(OC5)(C6=CC=C(Cl)C=C6Cl)CN7N=CN=C7)C=C4)CC3)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=VHVPQPYKVGDNFY-WGEGMAFPNA-N | CAS Common Chemistry |
| Melting Point | 166.2 °C | CAS Common Chemistry |
| Name | Itraconazole | CAS Common Chemistry |
| Heavy Atom Count | 49 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 104.70000000000002 Ų | RDKit |
| LogP | 5.5773000000000055 | RDKit |
| Molar Refractivity | 188.17599999999942 | RDKit |
