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Butoconazole nitrate 50mg

CAT: 0628-A11646-50Size: 50 mgDry Ice: NoHazardous: No
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CAS Number
64872-77-1

Chemical Information

Butoconazole Nitrate

Butoconazole nitrate is an organic nitrate salt obtained by reaction of equimolar amounts of butaconazole and nitric acid. An antifungal agent, it is used in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans. It is a member of imidazoles, an aryl sulfide, an organic nitrate salt, an imidazole antifungal drug and a conazole antifungal drug. It contains a butoconazole(1+).

CAS Number64872-77-1
PubChem CID47471
IUPAC Name1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid
Molecular FormulaC19H18Cl3N3O3S
Molecular Weight474.8
Topological Polar Surface Area109
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity408
SMILES
C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl.[N+](=O)(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)
InChIKey
ZHPWRQIPPNZNML-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Butoconazole Nitrate
CAS: 64872-77-1
CID: 47471
Formula: C19H18Cl3N3O3S
MW: 474.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass473.013446
Monoisotopic Mass473.013446
Topological Polar Surface Area109 Ų
Heavy Atom Count29
Formal Charge0
Complexity408
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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B1902-5.1Butoconazole nitrate
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