1-클로로카보닐-4-피페리디노피페리딘

4-Piperidinopiperidine-1-carbonyl chloride

HCID 9813375CAS 103816-19-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(Cl)N1CCC(N2CCCCC2)CC1
InChIKey: YDNSNQRKIINKPV-UHFFFAOYSA-N
분자식: C11H19ClN2O
평균 분자량: 230.73 g/mol
단동위원소 질량: 230.11859091

이름 및 식별자

우선 이름: 4-Piperidinopiperidine-1-carbonyl chloride
IUPAC: 4-piperidin-1-ylpiperidine-1-carbonyl chloride
현지명: 1-클로로카보닐-4-피페리디노피페리딘
영어명: 1-Chlorocarbonyl-4-piperidinopiperidine
분자식: C11H19ClN2O
분자량: 230.73

이름 및 동의어

[1,4'-Bipiperidine]-1'-carbonyl chloride4-Piperidinopiperidine-1-carbonyl chloride(1,4'-Bipiperidine)-1'-carbonyl chlorideRefChem:526547682-939-1103816-19-91-Chlorocarbonyl-4-piperidinopiperidine[1,4']Bipiperidinyl-1'-carbonyl chloride4-piperidin-1-ylpiperidine-1-carbonyl chlorideMFCD084456121,4'-BIPIPERIDINYL-1'-CARBONYL CHLORIDE[1,4'-Bipiperidine]-1'-carbonylchloride

이름 더 보기

1-클로로카보닐-4-피페리디노피페리딘Irinotecan Impurity 231-CHLOROCARBONYL-4-PIPERIDINOPERIDINE1,4']Bipiperidinyl-1'-carbonyl chloride1,4'-bipiperidine]-1'-carbonyl chloride4-PIPERIDINOPIPERIDINE-1-CARBONYL CHLOR&1,4'-Bipiperidine]-1'-carbonyl chloride (9CI, ACI)forMyl[4-(piperidin-1-yl)piperidin-1-yl]chloranuide

4-(1-piperidyl)piperidine-1-carbonyl Chloride[1,4'-Bipiperidine]-1'-carbonyl Chloride; 1,4'-Bipiperidinyl-1'-carbonyl chloride; 1-Chlorocarbonyl-4-piperidinopiperidine; 4-Piperidinopiperidine-1-carbonyl chlorideSCHEMBL1401624DTXSID80431070YDNSNQRKIINKPV-UHFFFAOYSA-N4-piperidylpiperidinecarbonyl chloride4-piperidinopiperidinecarbonyl chloride4-piperidinopiperidinocarbonyl chloride

데이터베이스 식별자

CAS: 103816-19-9
PubChem CID: 9813375
DTXSID: DTXSID80431070
EC Number: 682-939-1
Nikkaji: J1.647.438J

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 23.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 15
형식 전하: 0
복잡도: 221

물리화학적 성질

녹는점: 60 · 60-64°C
끓는 점: 344.5 · 344.5±31.0 °C(Predicted)
밀도: 1.184 · 1.184±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: 아세토니트릴(약간 용해됨), 클로로포름(약간 용해됨, 가열)
산도 계수 (pKa): 9.19 · 9.19±0.20(Predicted)
물리적 상태: 고체
색상: 미색부터 밝은 베이지까지
안정성: 수분에 민감한
InChI: 1S/C11H19ClN2O/c12-11(15)14-8-4-10(5-9-14)13-6-2-1-3-7-13/h10H,1-9H2
InChIKey: YDNSNQRKIINKPV-UHFFFAOYSA-N
SMILES: ClC(=O)N1CCC(CC1)N2CCCCC2

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
ridadr: UN 3261 8 / PGIII
risk_code: 34
hazard_code: C
safety_code: 26-27-36/37/39-45
Hazard Classifications: Acute Tox. 4 OralSkin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야

용도Reactant for synthesis of:Macrocyclic ureas as selective Chk1 inhibitorsEtoposide prodrug for dual prodrug-enzyme antitumor therapyPhosphodiesterase 4 inhibitorsCamptothecin analogs