4-(4-피리딜메틸)-1(2H)-프탈라지논

4-(4-Pyridylmethyl)-1(2H)-phtalazinone

HCID 789954CAS 107558-48-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=c1[nH]nc(Cc2ccncc2)c2ccccc12
InChIKey: NIQMWTLRDNQDIA-UHFFFAOYSA-N
분자식: C14H11N3O
평균 분자량: 237.26 g/mol
단동위원소 질량: 237.09021197

이름 및 식별자

우선 이름: 4-(4-Pyridylmethyl)-1(2H)-phtalazinone
IUPAC: 4-(pyridin-4-ylmethyl)-2H-phthalazin-1-one
현지명: 4-(4-피리딜메틸)-1(2H)-프탈라지논
영어명: 4-(4-Pyridylmethyl)-1(2H)-phtalazinone
분자식: C14H11N3O
분자량: 237.26

이름 및 동의어

4-(4-Pyridylmethyl)-1(2H)-phtalazinoneRefChem:514511681-239-3107558-48-54-(pyridin-4-ylmethyl)phthalazin-1(2H)-one4-(4-Pyridylmethyl)-1(2H)-phthalazinone4-(pyridin-4-ylmethyl)-2H-phthalazin-1-oneMFCD004436644-[(Pyridin-4-yl)methyl]-2H-phthalazin-1-one4-[(pyridin-4-yl)methyl]-1,2-dihydrophthalazin-1-one4-(4-pyridylmethyl)-2H-phthalazin-1-one4-(4-Pyridinylmethyl)-1(2H)-phthalazinone

이름 더 보기

4-(4-피리딜메틸)-1(2H)-프탈라지논Venadaparib Impurity 6Epalrestat Impurity 33Piperidine,1-(3-butyn-5-yl)-4-Pyridin-4-yl-2H-phthalazin-1-one1(2H)-Phthalazinone, 4-(4-pyridinylmethyl)-

1(2H)-Phthalazinone, 4-(4-pyridinylmethyl)-; 1(2H)-Phthalazinone, 4-(4-pyridylmethyl)- (6CI); 4-(4-Pyridinylmethyl)-1(2H)-phthalazinone; 4-[(Pyridin-4-yl)methyl]-2H-phthalazin-1-oneEnamine_0002244-pyridin-4-ylmethyl-2h-phthalazin-1-oneChemDiv1_000169Cambridge id 5237055Oprea1_547303Oprea1_610142Oprea1_698345

데이터베이스 식별자

CAS: 107558-48-5
PubChem CID: 789954
DTXSID: DTXSID10355038
EC Number: 681-239-3

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 54.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 18
형식 전하: 0
복잡도: 347

물리화학적 성질

녹는점: 215 · 215-217℃
밀도: 1.29 · 1.29±0.1 g/cm3(Predicted)
저장 조건: -20 °C · -20°C Freezer
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 11.93 · 11.93±0.40(Predicted)
물리적 상태: 고체
색상: 하얀색

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (16.7%): 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 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.