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1-(2-Chloroethyl)-3-(2,6-dioxo-3-piperidinyl)-1-nitrosourea

HCID 26328
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
13909-02-9
표준 SMILES
O=NN(CCCl)C(=O)NC1CCC(=O)NC1=O
InChIKey
KHWIRCOLWPNBJP-UHFFFAOYSA-N
분자식
C8H11ClN4O4
평균 분자량
262.65 g/mol
단동위원소 질량
262.0468825

개요

PCNU is a chloroethylnitrosourea compound and an alkylating agent with antineoplastic property. PCNU inhibits DNA synthesis by alkylating DNA and causing DNA cross links, thereby inducing apoptosis. In addition, this agent may be associated with pulmonary, hepatic, and hematologic toxicities. Unlike other nitrosoureas, PCNU has strong alkylating while weak carbamoylating activity.

이름 및 식별자

우선 이름
1-(2-Chloroethyl)-3-(2,6-dioxo-3-piperidinyl)-1-nitrosourea
IUPAC
1-(2-chloroethyl)-3-(2,6-dioxopiperidin-3-yl)-1-nitrosourea
영어명
1-(2-Chloroethyl)-3-(2,6-dioxo-3-piperidyl)-1-nitrosourea
분자식
C8H11ClN4O4
분자량
262.65034

이름 및 동의어

1-(2-Chloroethyl)-3-(2,6-dioxo-3-piperidyl)-1-nitrosourea13909-02-9NSC-95466NSC-95,466UNII-AZW59V4Q3BUrea, N-(2-chloroethyl)-N'-(2,6-dioxo-3-piperidinyl)-N-nitroso-AZW59V4Q3BNSC 95466BRN 0431046N-(2-Chloroethyl)-N'-(2,6-dioxo-3-piperidinyl)-N-nitrosoureaUrea, 1-(2-chloroethyl)-3-(2,6-dioxo-3-piperidyl)-1-nitroso-AI3-52898
이름 더 보기
1-(2-Chloroethyl)-3-(2,6-dioxo-3-piperidinyl)-1-nitrosoureaRefChem:74109Urea, N-(2-chloroethyl)-N'-(2,6-dioxo-3-piperidinyl)-N-nitroso-(9CI)PCNUNSC954661-(2-Chloroethyl)3-(2,6-dioxo-3-piperidyl)-1-nitrosoureaCHEMBL12200SCHEMBL845062

데이터베이스 식별자

CAS
13909-02-9
PubChem CID
26328
DTXSID
DTXSID10864453
ChEMBL
CHEMBL12200
UNII
AZW59V4Q3B
Nikkaji
J15.712K

물성

구조 계산 물성

XLogP
0.4
극성 표면적
108 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
5
회전 가능 결합 수
3
무거운 원자 수
17
형식 전하
0
복잡도
348

실험 및 물리화학적 성질

LogP0.37
Solubility · 6건

Water < 1 (mg/mL)

Water pH 4 < 1 (mg/mL)

Water pH 9 2-3 (mg/mL)

10% EtOH < 1 (mg/mL)

95% EtOH 2-3 (mg/mL)

McOH 3-4 (mg/mL)

Stability/Shelf Life · 1건

Bulk: A sample stored at 60° C for 10 days decomposed 18% (UV). The compound was found to be stable in bulk form at room temperature exposed to lab light through 60 days (UV, TLC and ionic chloride). For long -term storage the bulk compound should be protected from moisture and stored at -15° C. Solution: The compound dissolved in 3% methanol/ water decomposed 4% in one hour, 6.5% in three hours 15% in six hours, and 38% in 24 hours (UV). There was no formation of ionic chloride during the 24 hours. Solutions should be prepared immediately before use.

물리화학적 성질

밀도
1.8525 · 1.8525 (rough estimate)
굴절률
1.6 · 1.6000 (estimate)

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

독성 정보

Toxicity Data · 4건

Mouse(po): LD50 35700 lug/kg

Mouse(iv): LD50 22 mg/kg

Dog(iv): LDLo, 3 mg/kg

Monkey(iv): LDLo 10 mg/kg

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 1건

A class of drugs that differs from other alkylating agents used clinically in that they are monofunctional and thus unable to cross-link cellular macromolecules. Among their common properties are a requirement for metabolic activation to intermediates with antitumor efficacy and the presence in their chemical structures of N-methyl groups, that after metabolism, can covalently modify cellular DNA. The precise mechanisms by which each of these drugs acts to kill tumor cells are not completely understood. (From AMA, Drug Evaluations Annual, 1994, p2026)

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