Tricyclo[3.3.1.13,7]dec-1-ylessigsure

1-Adamantaneacetic acid

HCID 123221CAS 4942-47-6

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Grundinformationen

Standard-SMILES: O=C(O)CC12CC3CC(CC(C3)C1)C2
InChIKey: AOTQGWFNFTVXNQ-UHFFFAOYSA-N
Summenformel: C12H18O2
Durchschnittliche Molmasse: 194,27 g/mol
Monoisotopische Masse: 194,13067982

Namen und Bezeichner

Bevorzugter Name: 1-Adamantaneacetic acid
IUPAC: 2-(1-adamantyl)acetic acid
Lokaler Name: Tricyclo[3.3.1.13,7]dec-1-ylessigsure
Englischer Name: 1-Adamantaneacetic acid
Summenformel: C12H18O2
Molmasse: 194.27

Namen und Synonyme

1-Adamantaneacetic acid4942-47-6DTXSID90197791Tricyclo(3.3.1.13,7)dec-1-ylacetic acidAaa compoundRefChem:899312DTXCID50120282225-585-12-(adamantan-1-yl)acetic acid1-Adamantylacetic acid2-(1-adamantyl)acetic acid1-adamantane acetic acid

Weitere Namen anzeigen

NSC310162ST5202965AKOS B019591Oprea1_744522AKOS MSC-0706127272_ALDRICHEINECS 225-585-1Maybridge1_002200

MFCD00074728Tricyclo[3.3.1.13,7]decane-1-acetic acidAdamantan-1-yl-acetic acidadamantaneacetic acid1-adamantyl acetic acid(adamantan-1-yl)acetic acidSCHEMBL306081adamantan-1-ylacetic acid

Datenbank-Bezeichner

CAS: 4942-47-6
PubChem CID: 123221
DTXSID: DTXSID90197791
ChEMBL: CHEMBL445874
EC Number: 225-585-1
Nikkaji: J80.928D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 228

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Organic Acids

Physical DescriptionWhite solid; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 134 · 134-137 °C (lit.)
Siedepunkt: 270.73 °C · 270.73°C (rough estimate)
Dichte: 1.0086 · 1.0086 (rough estimate)
Brechungsindex: 1.4949 · 1.4949 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Solubility in Methanol - almost transparency
Aggregatzustand: Crystalline Powder or Crystals
pka: 5 · 5.00±0.10(Predicted)
Farbe: White to off-white
BRN: 641412 · 641412
InChI: InChI=1S/C12H18O2/c13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,13,14)
InChIKey: AOTQGWFNFTVXNQ-UHFFFAOYSA-N
SMILES: C12(CC(O)=O)CC3CC(CC(C3)C1)C2
CAS Datenbank: 4942 · 4942-47-6(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1-Adamantaneacetic acid(4942-47-6)

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)

Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryAn irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: Yes
hs_code: 29162090
risk_code: 36/37/38-15-10
hazard_code: Xi,Xn,F
safety_code: 22-24/25-43-7/8
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden1-Adamantaneacetic acid was used as an acylating agent in determining pharmacological characteristics of ten new analogues of bradykinin (Arg-Pro-Pro-Gly-Phe-Ser-Pro-Phe-Arg) that were modified in the N-terminal part of the molecule.