HCID644007

(-)-Norcocaine

methyl (1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate

C16H19NO4289.33 g/molCAS 18717-72-1

查看相关反应子结构检索查找相似结构

IDENTITY

结构与身份

标准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
单同位素质量: 289.13140809

COMPUTED

结构计算性质

已同步

XLogP: 1.8
极性表面积: 64.6 Å²
氢键供体: 1
氢键受体: 5
可旋转键: 5
重原子: 21
形式电荷: 0
复杂度: 405

GHS

GHS分类

来源：PubChem

GHS Classification

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.

HAZARDS

危害信息

来源：PubChem

Hazard Classes and Categories

Acute Tox. 2 (100%)；Acute Tox. 2 (100%)；Skin Sens. 1 (100%)；Acute Tox. 2 (100%)；Repr. 1B (100%)

USES

用途与制造

来源：PubChem

Use Classification

Pharmaceuticals

ALIASES

名称与别名

共 30 条

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-carboxylateNorcocaine (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

REACTIONS

参与反应

9 条

uspto-grants-2001_01 · 10.6084/m9.figshare.5104873.v1 · US06174723B1

查看

uspto-grants-2001_01 · 10.6084/m9.figshare.5104873.v1 · US06174723B1

查看

uspto-grants-2001_08 · 10.6084/m9.figshare.5104873.v1 · US06271381B1

查看

uspto-grants-2001_08 · 10.6084/m9.figshare.5104873.v1 · US06271381B1

查看

uspto-grants-2007_09 · 10.6084/m9.figshare.5104873.v1 · US07268232B2

查看

uspto-grants-1998_06 · 10.6084/m9.figshare.5104873.v1 · US05760184

查看

uspto-grants-2000_04 · 10.6084/m9.figshare.5104873.v1 · US06054127

查看

uspto-grants-1999_03 · 10.6084/m9.figshare.5104873.v1 · US05876727

查看