Climbazol

Climbazole

HCID 37907CAS 38083-17-9

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Grundinformationen

Standard-SMILES: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
InChIKey: OWEGWHBOCFMBLP-UHFFFAOYSA-N
Summenformel: C15H17ClN2O2
Durchschnittliche Molmasse: 292,76 g/mol
Monoisotopische Masse: 292,09785546

Überblick

1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one is a ketone that is butan-2-one substituted by a 4-chlorophenoxy and a 1H-imidazol-1-yl group at position 1 and 2 methyl groups at position 3. It is a hemiaminal ether, a ketone, a member of imidazoles, an aromatic ether and a member of monochlorobenzenes.

Namen und Bezeichner

Bevorzugter Name: Climbazole
IUPAC: 1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one
Lokaler Name: Climbazol
Englischer Name: Climbazole
Summenformel: C15H17ClN2O2
Molmasse: 292.76

Namen und Synonyme

Climbazole38083-17-9ClimbazolBaypivalCrinipan ADBaysanBAY-E 6975ClimbazolumDTXSID60465552-Butanone, 1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl-NSC-7598081-(p-Chlorophenoxy)-1-imidazol-1-yl-3,3-dimethyl-2-butanone

Weitere Namen anzeigen

1-[(4-Chlorophenoxy)(tert-butylcarbonyl)Methyl]iMidazoleMEB-6401climbazobay-e6975Diadimefon

9N42CW7I54DTXCID4026555(RS)-1-(4-CHLOROPHENOXY)-1-IMIDAZOL-1-YL-3,3-DIMETHYLBUTAN-2-ONERefChem:577718CHEBI:83499253-775-41-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one

Datenbank-Bezeichner

CAS: 38083-17-9
PubChem CID: 37907
DTXSID: DTXSID6046555
ChEMBL: CHEMBL1437764
ChEBI: CHEBI:83719
UNII: 9N42CW7I54
EC Number: 253-775-4
Nikkaji: J19.421B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,7
Polarare Oberfläche (TPSA): 44,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 5
Schwere Atome: 20
Formalladung: 0
Komplexität: 335

Experimentelle und physikochemische Eigenschaften

CosmeticsPreservative

Human DrugsPharmaceuticals

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 96 · 96-100°C
Siedepunkt: 447.5 · 447.5±40.0 °C(Predicted)
Dichte: 1.17 · 1.17±0.1 g/cm3(Predicted)
Dampfdruck: 0.001 Pa · 0.001Pa at 25℃
Brechungsindex: 1.54 · 1.54
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Insoluble in water
Aggregatzustand: Solid
pka: 5.66 · 5.66±0.22(Predicted)
Farbe: White to Almost white
Wasserlöslichkeit: 58 mg/L · 58mg/L at 25℃
BRN: 618020 · 618020
Major Application: agricultureenvironmental
Kosmetik-Inhaltsstoffe Funktionen: ANTIMICROBIALPRESERVATIVEANTI-SEBORRHEIC
InChI: 1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
InChIKey: OWEGWHBOCFMBLP-UHFFFAOYSA-N
SMILES: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2
LogP: 3.83 at · 3.83 at 25℃
CAS Datenbank: 38083 · 38083-17-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 0.5% (1 of 200) of reports.

Warning

H302 (99.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 200 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: 2-Butanone, 1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl-

REACH registered substance: Climbazole (EC: 253-775-4)

2-Butanone, 1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 2-Butanone, 1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl-: Human health tier II assessment

Hazard Classes and Categories · 2 Einträge

Acute Tox. 4 (99.5%)

Acute toxicity - category 4

Sicherheitsdaten

wgk: 3
ridadr: UN 3077
hs_code: 29332900
RTECS-Nr.: EL7085000
risk_code: 22-50/53
hazard_code: Xn,N
safety_code: 60-61
Speicherklasse: 13 - Non Combustible Solids
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1

Chemie und Industrie

Verwendung und Herstellung

Use Classification · 3 Einträge

Pharmaceuticals -> Personal Care Products -> Antimycotics

Pharmaceuticals

Cosmetics -> Preservative

Anwendungen · 2 Einträge

Beschreibung(±)-Climbazole is an imidazole antifungal agent. It inhibits the growth of C. albicans (MIC = 0.29 μg/ml), as well as clinical isolates of M. pachydermatis (MICs = M. furfur (MICs = in vitro. It also reduces the size of Malassezia populations on the skin of naturally infected dogs when used at a dose of 2% in shampoo. (±)-Climbazole (80 mg/kg) increases the levels of cytochrome P450 in rat liver. Formulations containing climbazole have been used in the treatment of dandruff.

VerwendenClimbazole is an imidazole antifungal agent that can provide anti-dandruff benefits when incorporated into a shampoo matrix. s assay and did not induce micronuclei in human lymphocytes.