CAS 18717-72-1 (-)-Norcocaine (HCID 644007)

기본 정보

CAS: 18717-72-1
표준 SMILES: COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2
InChIKey: AYDBLCSLKNTEJL-RFQIPJPRSA-N
분자식: C16H19NO4
평균 분자량: 289.33 g/mol
단동위원소 질량: 289.13140809

이름 및 식별자

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

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 64.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 5
무거운 원자 수: 21
형식 전하: 0
복잡도: 405

안전 및 규제

GHS 분류

GHS Classification · 5건

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.