4-페닐-4-피페리딘카르복실산

4-페닐-4-피페리딘카르복실산 · Norpethidinic acid · normeperidinicacid · n-demthylmeperidinicacid · 4-phenyl-isonipecoticaci · 4-phenylisonipecotic acid · N-Demethylmeperidinic acid · 4-phenyl-4-piperidinecarboxylicaci

https://huagongshe.com/ko/chemical/19259

식별자 및 물리적 특성

CAS No.	3627-45-0
분자식	C12H15NO2
평균 분자량	205.25 g/mol
단동위원소 질량	205.11027872 g/mol
SMILES	O=C(O)C1(c2ccccc2)CCNCC1
InChIKey	DZZGGKPKWGPNJA-UHFFFAOYSA-N
PubChem CID	19259
EC No.	222-844-0
DTXSID	DTXSID90868772
현지명	4-페닐-4-피페리딘카르복실산

화학 및 물리적 성질

XLogP	-1
극성 표면적	49.3
수소 결합 공여자 수	2
수소 결합 수용자 수	3
회전 가능 결합 수	2
무거운 원자 수	15
형식 전하	0
복잡도	228
끓는 점	374.9±42.0 °C(Predicted)
밀도	1.157±0.06 g/cm3(Predicted)
물리적 상태	solid
pKa(산도 계수)	3.57±0.20(Predicted)
InChI	1S/C12H15NO2/c14-11(15)12(6-8-13-9-7-12)10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15)
InChIKey	DZZGGKPKWGPNJA-UHFFFAOYSA-N

안전 및 규제

GHS 분류	WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
규제 정보	Status: Active Update: 21-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33311
Hazard Classes and Categories	Acute Tox. 4 (100%)Acute Tox. 3 (100%)
수질 위해 등급(WGK)	WGK 3
위험 등급	Acute Tox. 1 DermalAcute Tox. 3 OralEye Irrit. 2
저장 분류	6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

용도

4-Phenyl-4-piperidine carboxylic Acid is used to prepare CB1 antagonists with lowered propensity to pass the blood-brain-barrier. It is also used to synthesize 4,4-disubstituted piperidines as NK1 antagonists.