3,4-Dihydro-7-fluoro-4-methyl-1H-1,4-benzodiazepine-2,5-dione

HCID 658990CAS 78755-80-3

기본 정보

표준 SMILES: CN1CC(=O)Nc2ccc(F)cc2C1=O
InChIKey: BKHGZIQXTHAVNJ-UHFFFAOYSA-N
분자식: C10H9FN2O2
평균 분자량: 208.19 g/mol
단동위원소 질량: 208.06480575

이름 및 식별자

우선 이름: 3,4-Dihydro-7-fluoro-4-methyl-1H-1,4-benzodiazepine-2,5-dione
IUPAC: 7-fluoro-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
영어명: 7-Fluoro-3,4-dihydro-4-methyl-1H-1,4-benzodiazepine-2,5-dione
분자식: C10H9FN2O2
분자량: 208.19

이름 및 동의어

3,4-Dihydro-7-fluoro-4-methyl-1H-1,4-benzodiazepine-2,5-dioneRefChem:486202811-382-078755-80-37-FLUORO-4-METHYL-3,4-DIHYDRO-1H-BENZO[E][1,4]DIAZEPINE-2,5-DIONE7-FLUORO-3,4-DIHYDRO-4-METHYL-1H-1,4-BENZODIAZEPINE-2,5-DIONEFlumazenil EP Impurity D7-fluoro-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dioneFlumazenil dione1H-1,4-Benzodiazepine-2,5-dione, 7-fluoro-3,4-dihydro-4-methyl-MFCD010630907-fluoro-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

이름 더 보기

Flumazenil impurity D (EP)Flumazenil Impurity 4(Flumazenil EP Impurity D)1H-1,4-Benzodiazepine-2,5-dione, 7-fluoro-3,4-dihydro-4-meth...1H-1,4-Benzodiazepine-2,5-dione, 7-fluoro-3,4-dihydro-4- Methyl-

5JJ4V0H2YN3,4-DIHYDRO-7-FLUORO-4-METHYL-2H-1,4-BENZODIAZEPINE-2,5(1H)-DIONE7-Fluoro-4-methyl-3,4-dihydro-1H-benzo(E)(1,4)diazepine-2,5-dioneFlumazenil Impurity D7-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dioneSMR000039984Flumazenil dione [USP]UNII-5JJ4V0H2YN

데이터베이스 식별자

CAS: 78755-80-3
PubChem CID: 658990
DTXSID: DTXSID30349737
ChEMBL: CHEMBL1575282
UNII: 5JJ4V0H2YN
EC Number: 811-382-0
Nikkaji: J1.880.039J

물성

구조 계산 물성

XLogP: 0.5
극성 표면적: 49.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 15
형식 전하: 0
복잡도: 295

물리화학적 성질

끓는 점: 434.5 · 434.5±45.0 °C(Predicted)
밀도: 1.315 · 1.315
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 12.02 · 12.02±0.20(Predicted)
물리적 상태: 가루
색상: Peach crystalline needles

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)

안전 데이터

HS 번호: 2933998090

화학 및 산업

응용 분야

용도7-Fluoro-3,4-dihydro-4-methyl-1H-1,4-benzodiazepine-2,5-dione, is used as a reactant in the synthetic preparation of 18F-labeled radiotracers for γ-aminobutyric acid A (GABAA) receptor positron emission tomography (PET) imaging.