Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Fadrozole
Afema · FAD286 · CS-2710 · FAD 286) · CGS-16949 · FADROZOLE · CGS-169494 · FADROZOLE USP/EP/BP
식별자 및 물리적 특성
| CAS No. | 102676-47-1 |
|---|---|
| 분자식 | C14H13N3 |
| 평균 분자량 | 223.27 g/mol |
| 단동위원소 질량 | 223.11094743 g/mol |
| SMILES | N#Cc1ccc(C2CCCc3cncn32)cc1 |
| InChIKey | CLPFFLWZZBQMAO-UHFFFAOYSA-N |
| PubChem CID | 59693 |
| ChEMBL | CHEMBL9298 |
| ChEBI | CHEBI:94355 |
| EC No. | 862-508-6 |
| DTXSID | DTXSID5034141 |
화학 및 물리적 성질
| XLogP | 2.1 |
|---|---|
| 극성 표면적 | 41.6 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 17 |
| 형식 전하 | 0 |
| 복잡도 | 311 |
| Collision Cross Section | 157.2 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID4020618]157.0 Ų [M+H]+ [CCS Type: DTIonization: APCI+157.3 Ų [M+H]+ [CCS Type: DTSource Identifier: DTXSID5034141] |
| 녹는점 | 0°C |
| 끓는 점 | 0°C |
| 밀도 | 1.20 |
| 인화점 | 0°C |
| 저장 조건 | 2-8°C |
| 용해도 | DMSO : ≥ 100 mg/mL (447.89 mM) |
| 물리적 상태 | Solid |
| pKa(산도 계수) | 7.16±0.40(Predicted) |
| 색상 | White to off-white |
| EPA | Benzonitrile, 4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)- (102676-47-1) |
안전 및 규제
| GHS 분류 | WarningH302 (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 exposureRespiratory 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. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%) |
| USGS Health-Based Screening Levels for Evaluating Water-Quality | FadrozolePharmaceuticalSmith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP |
| 운송 번호(UN) | 3439 |
| 위험 문구(R) | 20/21/22 |
| 안전 문구(S) | 22-24/25 |
용도
용도
Antineoplastic