3-Hydroxyadamantane-1-carboxylic acid

HCID 2736518

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Grundinformationen

CAS: 42711-75-1
Standard-SMILES: O=C(O)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: CJJMAWPEZKYJAP-UHFFFAOYSA-N
Summenformel: C11H16O3
Durchschnittliche Molmasse: 196,24 g/mol
Monoisotopische Masse: 196,10994437

Namen und Bezeichner

Bevorzugter Name: 3-Hydroxyadamantane-1-carboxylic acid
IUPAC: 3-hydroxyadamantane-1-carboxylic acid
Englischer Name: 3-Hydroxy-1-AdaMantane Carboxylic Acid
Summenformel: C11H16O3
Molmasse: 196.24

Namen und Synonyme

3-Hydroxyadamantane-1-carboxylic acid42711-75-1DTXSID90371418RefChem:279945DTXCID60322452624-471-23-hydroxy-1-adamantanecarboxylic acid3-hydroxyadamantanecarboxylic acidMFCD001939293-Hydroxy-adamantane-1-carboxylic acidMaybridge1_002102STK519364

Weitere Namen anzeigen

AKOS BC-0508TIMTEC-BB SBB0101133-Hydroxyl adamantane3-Carboxyadamantan-1-ol3-HYDROXYADAMANTANCARBOXYLIC ACID3-hydroxy-1-adamantanecarboxylate

CS-W001570HY-W0015703-hydroxy adamantane-1-carboxylic acidSY0170651-Carboxy-3-adamantanol(1r,5R,7S)-3-hydroxyadamantane-1-carboxylic acidF0405-00313-hydroxytricyclo[3.3.1.1~3,7~]decane-1-carboxylic acid

Datenbank-Bezeichner

CAS: 42711-75-1
PubChem CID: 2736518
DTXSID: DTXSID90371418
EC Number: 624-471-2

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 283

Physikochemische Eigenschaften

Schmelzpunkt: 203 °C · 203 °C
Siedepunkt: 357.2 · 357.2±25.0 °C(Predicted)
Dichte: 1.419 · 1.419±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 4.6 · 4.60±0.40(Predicted)
Farbe: Off-White
InChI: InChI=1S/C11H16O3/c12-9(13)10-2-7-1-8(3-10)5-11(14,4-7)6-10/h7-8,14H,1-6H2,(H,12,13)
InChIKey: CJJMAWPEZKYJAP-UHFFFAOYSA-N
SMILES: C12(C(O)=O)CC3CC(CC(O)(C3)C1)C2
CAS Datenbank: 42711 · 42711-75-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (83%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (83%)

Sicherheitsdaten

wgk: 3
hs_code: 29181990
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39-37/39-24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen

Verwenden3-Hydroxy-1-AdaMantane Carboxylic Acid is used in the synthesis of potent pyridyl amide/sulfonamide inhibitors of 11β-HSD-1 which could be applied to a treatment of ulcers or in hormone therapy treatments relating t o cortisol.