Butanoic acid, 3-oxo-, 2-[4-(diphenylmethyl)-1-piperazinyl]ethyl ester

HCID 11740518

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 89226-49-3
표준 SMILES: CC(=O)CC(=O)OCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: YAQPWDDYTVXUQV-UHFFFAOYSA-N
분자식: C23H28N2O3
평균 분자량: 380.5 g/mol
단동위원소 질량: 380.20999276

이름 및 식별자

우선 이름: Butanoic acid, 3-oxo-, 2-[4-(diphenylmethyl)-1-piperazinyl]ethyl ester
IUPAC: 2-(4-benzhydrylpiperazin-1-yl)ethyl 3-oxobutanoate
영어명: 2-(4-Benzhydrylpiperazino)ethyl acetoacetate
분자식: C23H28N2O3
분자량: 380.48

이름 및 동의어

89226-49-3Butanoic acid, 3-oxo-, 2-[4-(diphenylmethyl)-1-piperazinyl]ethyl ester2-(4-benzhydrylpiperazin-1-yl)ethyl 3-oxobutanoate2-(4-Benzhydrylpiperazino)ethyl acetoacetate2-(4-benzhydryl-1-piperazinyl)ethyl acetoacetate2-[4-(Diphenylmethyl)piperazin-1-yl]ethyl 3-oxobutanoateCetirizine Impurity 91SCHEMBL7289453DTXSID60471550YAQPWDDYTVXUQV-UHFFFAOYSA-NDB-078328H42698

이름 더 보기

2-(4-Diphenylmethyl-1-piperazinyl)ethyl Acetoaceate3-OXO-BUTYRIC ACID 2-(4-BENZHYDRYL-PIPERAZIN-1-YL)-ETHYL ESTER3-OXO-BUTYRIC ACID 2-(4-BENZHYDRYL-PIPERAZIN-1-YL)-ETHYL ESTER(WXG00871)

2-(4-benzhydryl-1-piperazinyl)-ethyl acetoacetate

데이터베이스 식별자

CAS: 89226-49-3
PubChem CID: 11740518
DTXSID: DTXSID60471550
EC Number: 645-305-5
Nikkaji: J313.862C

물성

구조 계산 물성

XLogP: 3
극성 표면적: 49.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 9
무거운 원자 수: 28
형식 전하: 0
복잡도: 472

물리화학적 성질

끓는 점: 505.4 · 505.4±50.0 °C(Predicted)
밀도: 1.136 · 1.136±0.06 g/cm3(Predicted)
산도 계수 (pKa): 10.56 · 10.56±0.46(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P270, P271, P301+P316, P304+P340, P319, P321, P330, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.