(-)-Norcocaine

HCID 644007

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Grundinformationen

CAS: 18717-72-1
Standard-SMILES: COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2
InChIKey: AYDBLCSLKNTEJL-RFQIPJPRSA-N
Summenformel: C16H19NO4
Durchschnittliche Molmasse: 289,33 g/mol
Monoisotopische Masse: 289,13140809

Namen und Bezeichner

Bevorzugter Name: (-)-Norcocaine
IUPAC: methyl (1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate

Namen und Synonyme

Norcocaine(-)-NorcocaineN-Demethylcocaine18717-72-13SL7BR2M1EDTXSID80912319RefChem:166578DTXCID201341340633-760-22-methyl 3-phenyl 8-azabicyclo(3.2.1)octane-2,3-dicarboxylateCHEBI:178585methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate

Weitere Namen anzeigen

Norcocaine (hydrochloride)methyl (1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylateUNII-3SL7BR2M1EMETHYL (1R,2R,3S,5S)-3-(BENZOYLOXY)-8-AZABICYCLO(3.2.1)OCTANE-2-CARBOXYLATEEpitope ID:2275357SCHEMBL328855AYDBLCSLKNTEJL-RFQIPJPRSA-NDB-214622

Datenbank-Bezeichner

CAS: 18717-72-1
PubChem CID: 644007
DTXSID: DTXSID80912319
ChEBI: CHEBI:178585
UNII: 3SL7BR2M1E
EC Number: 633-760-2
Nikkaji: J54.266K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 64,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 5
Schwere Atome: 21
Formalladung: 0
Komplexität: 405

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]；H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]

P203, P260, P261, P262, P264, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P316, P318, P320, P321, P330, P333+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 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.