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Miconazole nitrate(CAS No. 22832-87-7)

Miconazole nitrate C18H14Cl4N2O?HNO3 (cas 22832-87-7) Molecular Structure

22832-87-7 Structure

Identification and Related Records

【Name】
Miconazole nitrate
【CAS Registry number】
22832-87-7
【Synonyms】
1-(2,4-dichloro-beta-[(2,4-dichlorobenzyl)oxy]phenethyl)imidazole nitrate
【EINECS(EC#)】
245-256-6
【Molecular Formula】
C18H14Cl4N2O?HNO3 (Products with the same molecular formula)
【Molecular Weight】
479.15
【Inchi】
InChI=1/C18H14Cl4N2O.HNO3/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4)
【Canonical SMILES】
C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl
【MOL File】
22832-87-7.mol

Chemical and Physical Properties

【Appearance】
White crystal powder
【Density】
1.451g/cm3
【Melting Point】
170-185 °C
【Boiling Point】
555.1 °C at 760 mmHg
【Flash Point】
289.5 °C
【Computed Properties】
Molecular Weight:416.12856 [g/mol]
Molecular Formula:C18H14Cl4N2O
XLogP3:5.3
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:6
Exact Mass:415.983074
MonoIsotopic Mass:413.986024
Topological Polar Surface Area:27
Heavy Atom Count:25
Formal Charge:0
Complexity:417
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:3
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:165

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R22;R43
【Safety Statements 】
S36/37
【HazardClass】
6.1(b)
【Safety】

Hazard Codes:?HarmfulXn
Risk Statements: 22-43-40?
R22:Harmful if swallowed.?
R43:May cause sensitization by skin contact.?
R40:Limited evidence of a carcinogenic effect.
Safety Statements: 36/37?
S36/37:Wear suitable protective clothing and gloves.
RIDADR: 3249
WGK Germany :3
RTECS: NI4771000
HazardClass: 6.1(b)
PackingGroup: III

【PackingGroup 】
III
【Transport】
3249
【Specification】

?Miconazole nitrate , its cas register number is 22832-87-7. It also can be called 1-(2,4-Dichloro-beta-[(2,4-dichlorobenzyl)oxy]phenethyl)imidazole nitrate ;?1H-Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-, mononitrate ; Imidazole, 1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)-, mononitrate ;? (+-)-Miconazole nitrate .

Biomedical Effects and Toxicity

【Biological Activity】
Antifungal agent. Inhibits lanosterol demethylase and induces formation of reactive oxygen species.
【Pharmacological Action】
- Compounds that specifically inhibit STEROL 14-DEMETHYLASE. A variety of azole-derived ANTIFUNGAL AGENTS act through this mechanism.
- Substances that destroy fungi by suppressing their ability to grow or reproduce. They differ from FUNGICIDES, INDUSTRIAL because they defend against fungi present in human or animal tissues.

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