기본 정보
- CAS
42471-28-3- 표준 SMILES
Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1- InChIKey
VFEDRRNHLBGPNN-UHFFFAOYSA-N- 분자식
- C9H13ClN6O2
- 평균 분자량
- 272.69 g/mol
- 단동위원소 질량
- 272.0788514
개요
Nimustine is 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-amino-2-methylpyrimidin-5-ylmethyl] group. An antineoplastic agent especially effective against malignant brain tumors. It has a role as an alkylating agent and an antineoplastic agent. It is an organochlorine compound, an aminopyrimidine and a member of N-nitrosoureas. It is a conjugate base of a nimustine(1+).
이름 및 식별자
- 우선 이름
- Nimustine
- IUPAC
- 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea
- 영어명
- Nimustine
- 분자식
- C9H13ClN6O2
- 분자량
- 272.69
이름 및 동의어
NIMUSTINE42471-28-3NimustinaNimustinumDTXSID0045179NSC-7586750S726V972K1-(4-Amino-2-methyl-5-pyrimidinyl)methyl-3-(2-chloroethyl)-3-nitrosourea3-(4-Amino-2-methyl-5-pyrimidinyl)methyl-1-(2-chloroethyl)-1-nitrosoureaDTXCID8025179CHEBI:752703-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-1-(2-chloroethyl)-1-nitrosourea
이름 더 보기
NITROSOUREANIMUSTINE HCLACNUACNU 50NIFUMICACIDNimustine USP/EP/BPpimustine hydrochloride1,2-DibroMo-3-chloropropane Standard
Urea, N'-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(2-chloroethyl)-N-nitroso-1-((4-Amino-2-methylpyrimidin-5-yl)methyl)-3-(2-chloroethyl)-3-nitrosoureaRefChem:165955L01AD06N'-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(2-chloroethyl)-N-nitrosourea255-838-1NimustinNimustine [INN]
데이터베이스 식별자
- CAS
42471-28-3- PubChem CID
- 39214
- DTXSID
DTXSID0045179- ChEMBL
CHEMBL136737- ChEBI
CHEBI:75270- UNII
- 0S726V972K
- EC Number
- 255-838-1
- Nikkaji
- J16.443G
물성
구조 계산 물성
- XLogP
- 0.4
- 극성 표면적
- 114 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 18
- 형식 전하
- 0
- 복잡도
- 292
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
LogP0.39
Collision Cross Section
158.9 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
157.19 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 125 °C · 125°C (rough estimate)
- 끓는 점
- 98 °C · 98°C (rough estimate)
- 밀도
- 1.9048 · 1.9048 (rough estimate)
- 굴절률
- 1.579 · 1.5790 (estimate)
- 산도 계수 (pKa)
- 9.58 · 9.58±0.46(Predicted)
- 물리적 상태
- 고체
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 3
- rtecs
- YR8450000
- ridadr
- UN 2811 6.1/PG 3
- risk_code
- 25
- hazard_code
- T
- safety_code
- 36/37/39-45
화학 및 산업
약리 정보
ATC Code
L - Antineoplastic and immunomodulating agents
QL - Antineoplastic and immunomodulating agents
MeSH Pharmacological ClassificationSubstances that inhibit or prevent the proliferation of NEOPLASMS.
상·하류 제품 정보
상류 원료
공급사22 곳
LGM Pharma1-(800)-881-8210 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
湖北巨胜科技有限公司027-59599241 18871490274 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
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厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
成都圣美凯生物科技有限公司028-85157043 15882256948 · [email protected]
爆牛贸易重庆有限公司+86-023-6139-8061 +86-86-13650506873 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
重庆卡兰医药有限公司[email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418671 +86-189 4982 3763 · [email protected]
蔚然远行（山东）生物科技有限公司0531-88516570 17753131700 · [email protected]
Dideu Industries Group Limited+86-29-81148696 +86-15129568250 · [email protected]
陕西奥博利辉新材料科技有限公司0917-18691729 18691729963 · [email protected]
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-amino-2-methylpyrimidin-5-ylmethyl] group. An anti eoplastic agent especially effective against malignant brain tumors.
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