Idramantone

HCID 64184CAS 20098-14-0

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Grundinformationen

Standard-SMILES: O=C1C2CC3CC1CC(O)(C3)C2
InChIKey: TZBDEVBNMSLVKT-UHFFFAOYSA-N
Summenformel: C10H14O2
Durchschnittliche Molmasse: 166,22 g/mol
Monoisotopische Masse: 166,09937969

Überblick

Idramantone is a member of adamantanones.

Namen und Bezeichner

Bevorzugter Name: Idramantone
IUPAC: 5-hydroxyadamantan-2-one
Englischer Name: 5-Hydroxyadamantan-2-one
Summenformel: C10H14O2
Molmasse: 166.22

Namen und Synonyme

5-Hydroxyadamantan-2-oneIdramantone20098-14-05-Hydroxy-2-adamantanoneKemantanekemantanIdramantonaDTXSID8046581NSC-7603757J4759Y5J1DTXCID6026581CHEBI:48581

Weitere Namen anzeigen

HADONAKOS BB-9629CHEMBRDG-BB 4013898HydroxyadamantanoneAdamantan-4-on-1-olKemantane( Idramantone)

Tricyclo[3.3.1.13,7]decanone, 5-hydroxy-Tricyclo(3.3.1.13,7)decanone, 5-hydroxy-idramantonumkamantaneRefChem:7905691-hydroxyadamantan-4-one892-625-85-Hydroxy-2-adamantone

Datenbank-Bezeichner

CAS: 20098-14-0
PubChem CID: 64184
DTXSID: DTXSID8046581
ChEMBL: CHEMBL2105062
ChEBI: CHEBI:48581
UNII: 7J4759Y5J1
EC Number: 892-625-8

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 228

Physikochemische Eigenschaften

Schmelzpunkt: 300 °C · >300 °C (lit.)
Siedepunkt: 296.5 · 296.5±33.0 °C(Predicted)
Dichte: 1.301 · 1.301±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO, Methanol
pka: 14.69 · 14.69±0.20(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to off-white
InChI: InChI=1S/C10H14O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-8,12H,1-5H2
InChIKey: TZBDEVBNMSLVKT-RIKBPLFRSA-N
SMILES: C12CC3(O)CC(CC(C3)C1=O)C2
CAS Datenbank: 20098 · 20098-14-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29144000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-36/37/39-27-26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung5-Hydroxy-2-adamantanone (5-hydroxyadamantan-2-one) is a versatile starting material for synthesising various 2,5- or 1,4-disubstituted adamantanes. Chemical methods for synthesizing 5-hydroxy-2-adamantanone include disproportionation of 2-hydroxyadamantane and oxidation of 2-adamantanone. A synthetic approach to produce 5-hydroxy-2-adamantanone using P450cam (CYP101A1; a camphor monooxygenase) coupled with NADH regeneration as an oxidation biocatalyst has been reported[1].

Verwendenanthelmintic