Fadrozole (HCID 59693)

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)-4-(5,6,7,8-Tetrahydroimidazo(1,5-a)pyridin-5-yl)benzonitrile4-(5,6,7,8-tetrahydroimidazo(5,1-f)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)benzonitrileFAD286CGS-020286ARefChem:597144DTXCID3014141CGS16949AFAD-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 Å²
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

Collision Cross Section · 1건

157.2 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4020618]；157.0 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID4020618]；157.3 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID5034141]

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

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

독성 정보

USGS Health-Based Screening Levels for Evaluating Water-Quality · 3건

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 · 3건

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.