(-)-Norcocaine

HCID 644007

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Basic information

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
Molecular formula: C16H19NO4
Average molar mass: 289.33 g/mol
Monoisotopic mass: 289.13140809

Names & identifiers

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

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural propertiesFilling in

XLogP: 1.8
Topological polar surface area: 64.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 21
Formal charge: 0
Complexity: 405

Safety & regulation

GHS classification

GHS Classification · 5 items

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.