3-Amino-1-adamantanol (HCID 658645)

Namen und Bezeichner

Bevorzugter Name: 3-Amino-1-adamantanol
IUPAC: 3-aminoadamantan-1-ol
Englischer Name: 3-Amino-1-adamantanol
Summenformel: C10H17NO
Molmasse: 167.25

Namen und Synonyme

702-82-93-Amino-1-adamantanolDTXSID00349729RefChem:496782DTXCID003007993-aminoadamantan-1-ol3-amino-1-hydroxyadamantane1-amino-3-adamantanol3-amino-adamantanol1-Amino-3-hydroxyadamantaneMFCD01821204(5r,7s)-3-aminoadamantan-1-ol

Weitere Namen anzeigen

4-aminoadamantan-1-ol3-Amino-1-admantanol3-Amino-1-AdamantanamineC1oH17NOAKOS BB-9784

1-aminoadamantane-3-ol3-hydroxyadamantane amineTricyclo[3.3.1.13,7]decan-1-ol, 3-amino-3-hydroxy-1-aminoadamantaneOprea1_650197AKOS0002838193-AMino-1-adaMantanol HydratePB47584

Datenbank-Bezeichner

CAS: 702-82-9
PubChem CID: 658645
DTXSID: DTXSID00349729
ChEMBL: CHEMBL1624488
UNII: T4RV3CEQ35
EC Number: 615-098-6

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 46,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 212

Physikochemische Eigenschaften

Schmelzpunkt: 265 °C · 265 °C (dec.)(lit.)
Siedepunkt: 266.8 · 266.8±23.0 °C(Predicted)
Dichte: 1.252 · 1.252±0.06 g/cm3(Predicted)
Flammpunkt: 230 °F · 230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Crystalline Powder
pka: 15.07 · 15.07±0.40(Predicted)
Farbe: White to yellow
Wasserlöslichkeit: Soluble in organic solvents,insoluble in water.
InChI: InChI=1S/C10H17NO/c11-9-2-7-1-8(3-9)5-10(12,4-7)6-9/h7-8,12H,1-6,11H2
InChIKey: DWPIPTNBOVJYAD-UHFFFAOYSA-N
SMILES: C12(O)CC3CC(CC(N)(C3)C1)C2
CAS Datenbank: 702 · 702-82-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (10%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 16-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/25184

Hazard Classes and CategoriesAcute Tox. 4 (10%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98%)

Regulatorische Informationen

Regulatory InformationStatus: Active Update: 16-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/25184

Sicherheitsdaten

wgk: 3
hs_code: 29221990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung3-Amino-1-adamantanol is an important adamantane drug intermediate mainly used in the synthesis of inhibitors with antihyperglycaemic properties for the preparation of Vildagliptin, a dipeptidyl peptidase 4 (DPP-4) inhibitor used in the treatment of type 2 diabetes.

VerwendenAs reagent, 3-Amino-1-hydroxyadamantane can be used in the preparation of Vildagliptin.