(-)-Norcocaine

HCID 644007

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基本情報

CAS: 18717-72-1
標準SMILES: COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2
InChIKey: AYDBLCSLKNTEJL-RFQIPJPRSA-N
分子式: C16H19NO4
平均分子量: 289.33 g/mol
単同位体質量: 289.13140809

名称と識別子

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

名称と別名

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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: 1.8
極性表面積: 64.6 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 5
重原子数: 21
形式電荷: 0
複雑度: 405

安全と法規制

GHS分類

GHS Classification · 5 件

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.