Fadrozole
기본 정보
- CAS
102676-47-1- 표준 SMILES
N#Cc1ccc(C2CCCc3cncn32)cc1- InChIKey
CLPFFLWZZBQMAO-UHFFFAOYSA-N- 분자식
- C14H13N3
- 평균 분자량
- 223.27 g/mol
- 단동위원소 질량
- 223.11094743
개요
4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile is an imidazopyridine.
이름 및 식별자
- 우선 이름
- Fadrozole
- IUPAC
- 4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile
- 영어명
- FADROZOLE
- 분자식
- C14H13N3
- 분자량
- 223.27
이름 및 동의어
FADROZOLE102676-47-14-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrileFadrozolFadrozolumBenzonitrile, 4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)-DTXSID5034141H3988M64PUCGS020286ABenzonitrile, 4-(5,6,7,8-tetrahydroimidazo(1,5-a)pyridin-5-yl)-CGS16949A4-(5,6,7,8-Tetrahydroimidazo(1,5-a)pyridin-5-yl)benzonitrile
이름 더 보기
AfemaCS-2710FAD 286)CGS-16949CGS-169494FADROZOLE USP/EP/BPFadrozole (CGS 16949AFadrozole, 10 mM in DMSO
4-(5,6,7,8-tetrahydroimidazo(5,1-f)pyridin-5-yl)benzonitrile4-(5,6,7,8-tetrahydroimidazo[5,1-f]pyridin-5-yl)benzonitrileFAD286CGS-020286ARefChem:597144DTXCID3014141FAD-286Fadrozole [INN]
데이터베이스 식별자
- CAS
102676-47-1- PubChem CID
- 59693
- DTXSID
DTXSID5034141- ChEMBL
CHEMBL9298- ChEBI
CHEBI:94355- UNII
- H3988M64PU
- EC Number
- 862-508-6
- Nikkaji
- J366.696D
물성
구조 계산 물성
- XLogP
- 2.1
- 극성 표면적
- 41.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 311
실험 및 물리화학적 성질
Chemical ClassesPharmaceutical
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section157.2 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4020618]
물리화학적 성질
- 녹는점
- 0 °C · 0°C
- 끓는 점
- 0 °C · 0°C
- 밀도
- 1.2 · 1.20
- 인화점
- 0 °C · 0°C
- 저장 조건
- 2 · 2-8°C
- 용해도
- 100 mg/mL · DMSO : ≥ 100 mg/mL (447.89 mM)
- 물리적 상태
- Solid
- 산도 계수 (pKa)
- 7.16 · 7.16±0.40(Predicted)
- 색상
- White to off-white
- EPA
- 4 · Benzonitrile, 4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)- (102676-47-1)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
독성 정보
USGS Health-Based Screening Levels for Evaluating Water-Quality
Fadrozole
Pharmaceutical
Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
안전 데이터
- ridadr
- 3439
- risk_code
- 20/21/22
- safety_code
- 22-24/25
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Compounds which inhibit or antagonize the action or biosynthesis of estrogenic compounds.
Antineoplastic agents that are used to treat hormone-sensitive tumors. Hormone-sensitive tumors may be hormone-dependent, hormone-responsive, or both. A hormone-dependent tumor regresses on removal of the hormonal stimulus, by surgery or pharmacological block. Hormone-responsive tumors may regress when pharmacologic amounts of hormones are administered regardless of whether previous signs of hormone sensitivity were observed. The major hormone-responsive cancers include carcinomas of the breast, prostate, and endometrium; lymphomas; and certain leukemias. (From AMA Drug Evaluations Annual 1994, p2079)
Compounds that inhibit AROMATASE in order to reduce production of estrogenic steroid hormones.
응용 분야
용도Antineoplastic
상·하류 제품 정보
상류 원료
관련 반응
49건
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