Pipamperone

FPA · Piperonyl · D02622 · R 3345 · Propitan · Dipiperon · Dipiperal · piperonil

식별자 및 물리적 특성

CAS No.	1893-33-0
분자식	C21H30FN3O2
평균 분자량	375.5 g/mol
단동위원소 질량	375.23220537 g/mol
SMILES	NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey	AXKPFOAXAHJUAG-UHFFFAOYSA-N
PubChem CID	4830
ChEMBL	CHEMBL440294
ChEBI	CHEBI:78549
EC No.	606-172-9
DTXSID	DTXSID8048369

화학 및 물리적 성질

XLogP	2
극성 표면적	66.6
수소 결합 공여자 수	1
수소 결합 수용자 수	5
회전 가능 결합 수	7
무거운 원자 수	27
형식 전하	0
복잡도	506
LogP(분배 계수)	2.02
용해도	soluble in methanolH2O: ~50 mg/mL
녹는점	>254126°C(lit.)
Kovats Retention Index	30903070
Collision Cross Section	192.6 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]194.1 Å² [M+H]+ [CCS Type: TWMethod: Major Mix IMS/Tof Calibration Kit (Waters)]194.65 Å² [M+Na]+ [CCS Type: TW191.8 Å² [M+H]+ [CCS Type: TW
끓는 점	563.7±50.0 °C(Predicted)
밀도	1.1017 (estimate)
저장 조건	Store at -20°C
물리적 상태	가루
pKa(산도 계수)	16.20±0.20(Predicted)
색상	하얀색
용해도	81.7mg/L at 25℃
Merck	14,7455
LogP(분배 계수)	2.42
EPA	Pipamperone (1893-33-0)

안전 및 규제

위험 문구(R)
GHS 분류	DangerH301 (75%): Toxic if swallowed [Danger Acute toxicity, oral]H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (25%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H411 (50%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P261, P264, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P317, P319, P321, P330, P332+P317, P362+P364, P391, 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.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.
규제 정보	Status: Active Update: 02-12-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/18516
Hazard Classes and Categories	Acute Tox. 3 (75%)Acute Tox. 4 (25%)Skin Irrit. 2 (25%)STOT SE 3 (25%)Aquatic Chronic 2 (50%)
수질 위해 등급(WGK)	1
RTECS 번호	DW1060000
운송 번호(UN)	UN 2811 6.1/PG III
관세 코드	2933.39.3100

용도

Antipsychotic.