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Butoconazole Nitrate
CAS: 64872-77-1 | C19H18Cl3N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64872-77-1
Molecular Formula:
C19H18Cl3N3O3S
Molecular Mass:
474.80 g/mol
Names and Synonyms:
Butoconazole Nitrate
1H-Imidazole, 1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-, nitrate (1:1)
1H-Imidazole, 1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-, (±)-, mononitrate
1H-Imidazole, 1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-, mononitrate
Butoconazole nitrate
(±)-Butoconazole nitrate
Gynomyk
RS 35887
Femstat
RS 35887-00-10-3
Butaconazole nitrate
Identifiers:
SMILES:
Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1.O=[N+]([O-])O
InChI:
InChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)
Key Properties
Melting Point
162-163 °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 | 474.80 g/mol | CAS Common Chemistry |
| 474.79700000000014 g/mol | RDKit | |
| 473.0134454759999 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)O.ClC1=CC=C(C=C1)CCC(SC=2C(Cl)=CC=CC2Cl)CN3C=NC=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=ZHPWRQIPPNZNML-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162-163 °C | CAS Common Chemistry |
| Name | Butoconazole nitrate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 81.19 Ų | RDKit |
| LogP | 6.289300000000003 | RDKit |
| Molar Refractivity | 116.88790000000002 | RDKit |
