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기본 정보
- CAS
61422-45-5- 표준 SMILES
CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O- InChIKey
AOCCBINRVIKJHY-UHFFFAOYSA-N- 분자식
- C11H16FN3O3
- 평균 분자량
- 257.26 g/mol
- 단동위원소 질량
- 257.11756954
이름 및 식별자
- 우선 이름
- Carmofur
- IUPAC
- 5-fluoro-N-hexyl-2,4-dioxopyrimidine-1-carboxamide
- 영어명
- Carmofur
- 분자식
- C11H16FN3O3
- 분자량
- 257.26
이름 및 동의어
carmofur61422-45-5MifurolHCFU1-Hexylcarbamoyl-5-fluorouracilCarmofurum1(2H)-Pyrimidinecarboxamide, 5-fluoro-N-hexyl-3,4-dihydro-2,4-dioxo-DTXSID2045941HA82M3RAB2NSC-758963DTXCID0025941N-hexylcarbamoyl-5-fluorouracil
이름 더 보기
HCFUTMCarmofur >Carmofur CarmofurCarmofur, ≥ 98.0%Carmofur USP/EP/BPCarmofur - Bio-X ?Carmofur, 10 mM in DMSO
RefChem:574685L01BC045-Fluoro-1-(hexylaminocarbonyl)uracil5-fluoro-N-hexyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-1-carboxamide689-431-9C11H16FN3O35-fluoro-N-hexyl-2,4-dioxo-3,4-dihydropyrimidine-1(2H)-carboxamideMFCD00866284
데이터베이스 식별자
- CAS
61422-45-5- PubChem CID
- 2577
- DTXSID
DTXSID2045941- ChEMBL
CHEMBL460499- ChEBI
CHEBI:31360- UNII
- HA82M3RAB2
- EC Number
- 689-431-9
- Nikkaji
- J1.101K
물성
구조 계산 물성보충 중
- XLogP
- 2.6
- 극성 표면적
- 78.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 18
- 형식 전하
- 0
- 복잡도
- 382
실험 및 물리화학적 성질
Melting Point283
Collision Cross Section
153.85 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；158.89 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；157.91 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；148.42 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 110 · 110-111
- 밀도
- 1.2287 · 1.2287 (estimate)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 15 mg/mL · DMSO: >15mg/mL
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 6.94 · 6.94±0.10(Predicted)
- 색상
- 흰색에서 황백색까지
- Merck
- 14 · 14,1844
- InChI
- 1S/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18)
- InChIKey
- AOCCBINRVIKJHY-UHFFFAOYSA-N
- SMILES
- CCCCCCNC(=O)N1C=C(F)C(=O)NC1=O
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 3 (100%)；Repr. 2 (100%)
안전 데이터
- wgk
- 3
- rtecs
- UV7714000
- ridadr
- UN 2811 6.1 / PGII
- HS 번호
- 29335990
- risk_code
- 60-61-25
- hazard_code
- Xi,T
- safety_code
- 45
- 포장분류
- III
- 위험 등급
- 6.1
- 기존화학 물질
- KE-17024
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Acute Tox. 3 OralRepr. 2
- 스토리지 클래스
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
화학 및 산업
약리 정보
ATC Code
L - Antineoplastic and immunomodulating agents；L01 - Antineoplastic agents；L01B - Antimetabolites；L01BC - Pyrimidine analogues；L01BC04 - Carmofur
QL - Antineoplastic and immunomodulating agents；QL01 - Antineoplastic agents；QL01B - Antimetabolites；QL01BC - Pyrimidine analogues；QL01BC04 - Carmofur
MeSH Pharmacological ClassificationSubstances that inhibit or prevent the proliferation of NEOPLASMS.
응용 분야
개요Carmofur is an inhibitor of acid ceramidase (IC50 = 79 nM for the rat enzyme) and a derivative of 5-flurouracil . It reduces acid ceramidase activity in a dose- and time-dependent manner and induces intracellular accumulation of various ceramide species, including C18 ceramide , C16 ceramide , and C14 ceramide in SW403 colon and LNCaP prostate cancer cells. Carmofur induces apoptosis in SW403 cells without inhibiting DNA synthesis (IC50 = 1,212 mM for human thymidylate synthetase). It also reduces acid ceramidase activity and increases ceramide accumulation in mouse lung and brain when administered at doses of 10 and 30 mg/kg.
용도Carmofur has been used as an inhibitor of acid ceramidase to study its effects on glucosylsphingosine (GlcSph) production in human embryonic kidney 293T (HEK293T) cells. It has also been used as an inhibitor of acid ceramidase to study its effects on acid‐mediated hydrolysis of ceramide which kicks-in consumption and the generation of sphingosine .
상·하류 제품 정보
상류 원료
공급사93 곳
梯希爱(上海)化成工业发展有限公司
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