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1-(2-클로로에틸)-3-(4-메틸시클로헥실)-1-니트로소요소

Semustine

HCID 5198
노트반응

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기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
13909-09-6
표준 SMILES
CC1CCC(NC(=O)N(CCCl)N=O)CC1
InChIKey
FVLVBPDQNARYJU-UHFFFAOYSA-N
분자식
C10H18ClN3O2
평균 분자량
247.726 g/mol
단동위원소 질량
247.1087545

이름 및 식별자

우선 이름
Semustine
IUPAC
N-(2-Chloroethyl)-N'-(4-methylcyclohexyl)-N-nitrosourea
현지명
1-(2-클로로에틸)-3-(4-메틸시클로헥실)-1-니트로소요소
영어명
Semustine
분자식
C10H18ClN3O2
분자량
247.72

이름 및 동의어

1-(2-클로로에틸)-3-(4-메틸사이클로헥실)-1-나이트로소요소1-(2-클로로에틸)-3-(4-메틸시클로헥실)-1-니트로소요소Me-CCNUicig1110SemustinSEMUSTINEICIG 1110NSC 95441nsc-95441trans-ureNCI-C04955Aids126009

데이터베이스 식별자

CAS
13909-09-6、33073-59-5、33185-87-4
PubChem CID
5198
DTXSID
DTXSID8031603
ChEMBL
CHEMBL12948、CHEMBL1967746、CHEMBL2051944
ChEBI
CHEBI:6863
UNII
2281H4FBL9、EGU4CMI14D
EC Number
634-275-9
Nikkaji
J60.486K、J8.456E、J83.888H

물성

물리화학적 성질

녹는점
64 °C · 64°C (rough estimate)
밀도
1.3346 · 1.3346 (rough estimate)
굴절률
1.55 · 1.5500 (estimate)
저장 조건
-20 °C,unstable · Store at -20°C,unstable in solution, ready to use.
용해도
DMSO에 용해됨
물리적 상태
Solid
산도 계수 (pKa)
10.89 · 10.89±0.40(Predicted)
색상
Light yellow to yellow
Henry's Law Constant
3.9 · 3.9×104 mol/(m3Pa) at 25℃, HSDB (2015)
InChI
InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)
InChIKey
FVLVBPDQNARYJU-UHFFFAOYSA-N
SMILES
N(CCCl)(N=O)C(NC1CCC(C)CC1)=O
EPA
1 · 1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea (13909-09-6)

화학적 성질

A crystalline solid or light yellow powder.

안전 및 규제

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

안전 데이터

wgk
3
rtecs
YS5000000
ridadr
3249
독성
child,LDLo,oral,5550mg/kg/30W (5550mg/kg),KIDNEY, URETER, AND BLADDER: CHANGES IN BOTH TUBULES AND GLOMERULI,New England Journal of Medicine. Vol. 300, Pg. 1200, 1979.
risk_code
45-46-23/24/25-36/37/38
hazard_code
T
safety_code
53-22-26-36/37/39-45
포장분류
II
위험 등급
6.1(a)
Hazard Classifications
Acute Tox. 2 OralAcute Tox. 3 DermalAcute Tox. 3 InhalationCarc. 1BEye Irrit. 2Repr. 1BSkin Irrit. 2STOT SE 3
스토리지 클래스
6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
유해 물질 데이터
13909-09-6(Hazardous Substances Data)
중점관리물질 필터링
별표2-287

화학 및 산업

응용 분야 · 3건

개요In October 2008, scientists of the International Agency for Research on Cancer reaffirmed the Group 1 classification ‘carcinogenic to humans’ of 20 pharmaceutical agents including semustine. Me-CCNU [1-(2-chloroethyl)-3- (4-methylcyclohexyl)-1-nitrosourea] is an alkylating agent of the nitrosourea group, used alone or in combination with other chemotherapeutic agents to treat several types of cancers, including primary and metastatic brain tumors, Lewis lung tumor, and L1210 leukemia. It has also been used to treat cancers of the digestive tract, Hodgkin lymphoma, malignant melanoma, and epidermoid carcinoma of the lung. Doses varied depending on the type of cancer and body weight of the individual. The typical oral dose was 125–200 mgm-2 body surface area, and was repeated every 6 weeks. An alternative regimen was reported to be 200–225 mg m-2 orally every 6–8 weeks. Me-CCNU is a bifunctional antineoplastic agent that undergoes spontaneous chemical decomposition, yielding electrophilic compounds and ultimately inducing alkylation and carbamoylation of cellular macromolecules, including DNA and protein.

용도Commonly used in pharmacological studies involving: • ;Nutrient-sensitized screening for drugs that shift the energy metabolism from mitchondrial respiration to glycolysis1• ;CEOP regimen with semustine used as induction chemotherapy in patients with lymphoma2• ;Investigations into its use for chemotherapy3,4

일반 설명Light yellow powder.

공급사38 곳

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Syntechem Co.,Ltd[email protected]
United Life Science020-82099279 18988968278 · [email protected]
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추가 설명

정의ChEBI: An organochlorine compound that is urea in which the two hydrogens on one of the amino groups are replaced by nitroso and 2-chloroethyl groups and one hydrogen from the other amino group is replaced by a 4-methylcyclohexyl group.