2-(3-Hydroxyadamantan-1-yl)acetic acid
Grundinformationen
- CAS
17768-36-4- Standard-SMILES
O=C(O)CC12CC3CC(CC(O)(C3)C1)C2- InChIKey
JFMDWSCOQLUOCZ-UHFFFAOYSA-N- Summenformel
- C12H18O3
- Durchschnittliche Molmasse
- 210,27 g/mol
- Monoisotopische Masse
- 210,12559444
Namen und Bezeichner
- Bevorzugter Name
- 2-(3-Hydroxyadamantan-1-yl)acetic acid
- IUPAC
- 2-(3-hydroxy-1-adamantyl)acetic acid
- Englischer Name
- 3-Hydroxyadamantane-1-acetic acid
- Summenformel
- C12H18O3
- Molmasse
- 210.27
Namen und Synonyme
2-(3-hydroxyadamantan-1-yl)acetic acidRefChem:455613681-580-817768-36-4(3-Hydroxy-adamantan-1-yl)-acetic acid2-(3-hydroxy-1-adamantyl)acetic acid3-Hydroxyadamantane-1-acetic acid(3-hydroxy-1-adamantyl)acetic acidTricyclo[3.3.1.13,7]decane-1-acetic acid, 3-hydroxy-NSC2528983-Hydroxy-1-adamantaneacetic acidTricyclo[3.3.1.13, 3-hydroxy-
Weitere Namen anzeigen
AKOS BC-0174CHEMBRDG-BB 4013907IFLAB-BB F3052-0016LABOTEST-BB LT00077093(3-Hydroxyadamantanyl)acetic acid1-Hydroxy-3-adamantaneacetic acid
NSC-252898(3-hydroxytricyclo[3.3.1.1~3,7~]dec-1-yl)acetic acid2-((1r,3s,5R,7S)-3-hydroxyadamantan-1-yl)acetic acid2-(3-hydroxyadamantanyl)acetic acidSY0571551-Adamantaneacetic acid, 3-hydroxy-2-(3-Hydroxyadamantan-1-yl)aceticacidEnamine_000851
Datenbank-Bezeichner
- CAS
17768-36-4- PubChem CID
- 429307
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,6
- Polarare Oberfläche (TPSA)
- 57,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 15
- Formalladung
- 0
- Komplexität
- 296
Physikochemische Eigenschaften
- Schmelzpunkt
- 125 · 125-129 °C
- Siedepunkt
- 375.3 · 375.3±15.0 °C(Predicted)
- Dichte
- 1.329 · 1.329
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- soluble in Methanol
- Aggregatzustand
- powder to crystaline
- pka
- 4.72 · 4.72±0.10(Predicted)
- Farbe
- White to Almost white
- InChI
- InChI=1S/C12H18O3/c13-10(14)6-11-2-8-1-9(3-11)5-12(15,4-8)7-11/h8-9,15H,1-7H2,(H,13,14)
- InChIKey
- JFMDWSCOQLUOCZ-UHFFFAOYSA-N
- SMILES
- C12(CC(O)=O)CC3CC(CC(O)(C3)C1)C2
- CAS Datenbank
- 17768 · 17768-36-4(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29162090
- hazard_code
- Xi
- safety_code
- 24/25
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Anwendungen
Verwenden3-Hydroxyadamantane-1-acetic acid is a derivative of adamantane. Its crystal structure has been analyzed through X-ray diffraction, revealing stabilization through intermolecular O-H...O hydrogen bonds that form a chain. The application of adamantane and its derivatives is widespread in medicine. For example, adamantaneamine has demonstrated efficacy in inhibiting influenza A virus exuviation and in easing Parkinsonian symptoms (Lu et al., 1996).
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Vorgelagerte Rohstoffe
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