CAS 99010-63-6 1-isobutyl-1H-imidazo[4,5-c]quinoline-5-oxide (HCID 11831572)

기본 정보

CAS: 99010-63-6
표준 SMILES: CC(C)Cn1cnc2c[n+]([O-])c3ccccc3c21
InChIKey: RBKTVDLDAPUNMV-UHFFFAOYSA-N
분자식: C14H15N3O
평균 분자량: 241.29 g/mol
단동위원소 질량: 241.1215121

이름 및 식별자

우선 이름: 1-isobutyl-1H-imidazo[4,5-c]quinoline-5-oxide
IUPAC: 1-(2-methylpropyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium
현지명: 이미퀴모드관련화합물B(25mg)(1-이소부틸-1H-이미다조[4,5-c]퀴놀린5-옥사이드)
영어명: Imiquimod Related Compound B (25 mg) (1-Isobutyl-1H-imidazo[4,5-c]quinoline 5-oxide)
분자식: C14H15N3O
분자량: 241.29

이름 및 동의어

99010-63-6Desamino Imiquimod N-Oxide1-isobutyl-1H-imidazo[4,5-c]quinoline-5-oxide1-(2-methylpropyl)-5-oxidoimidazo[4,5-c]quinolin-5-iumHRF2WX8EPT1-Isobutyl-1H-imidazo[4,5-c]quinoline 5-oxide1H-Imidazo[4,5-c]quinoline, 1-(2-methylpropyl)-, 5-oxide1-Isobutyl-1H-imidazo(4,5-C)quinoline N-oxide1-(2-Methylpropyl)-5-oxidoimidazo(4,5-C)quinolin-5-ium1-(2-methylpropyl)-1H-imidazo[4,5-c]quinolin-5-ium-5-olate1H-Imidazo(4,5-C)quinoline, 1-(2-methylpropyl)-, 5-oxide1-Isobutyl-1H-imidazo[4,5-c]quinoline 5-Oxide (Desaminoimiquimod N-Oxide)

이름 더 보기

이미퀴모드관련화합물B(25mg)(1-이소부틸-1H-이미다조[4,5-c]퀴놀린5-옥사이드)Imiquimod USP RC BImiquimod Impurity BIMiquiMod Related CoMpound BImiquimod USP related Substance B1-Isobutyl-1H-imidazo[4,5-c]quinoline N-oxideImiquimod Impurity 2 (Imiquimod Related Compound B)

1-Isobutyl-1H-imidazo[4,5-c]quinoline 5-oxide; Imiquimod Related Compound BImiquimod Impurity 1UNII-HRF2WX8EPTDexamethasone Impurity 36SCHEMBL3192664SCHEMBL30601125DTXSID70474153Imiquimod USP Related Compound B

물성

구조 계산 물성

XLogP: 2
극성 표면적: 43.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 18
형식 전하: 0
복잡도: 297

물리화학적 성질

녹는점: 211 · 211-214℃ (methanol ethyl ether )
끓는 점: 452.8 · 452.8±55.0 °C(Predicted)
밀도: 1.24 · 1.24±0.1 g/cm3(Predicted)
저장 조건: -20 °C · -20°C Freezer, Under inert atmosphere
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 4.16 · 4.16±0.30(Predicted)
물리적 상태: 고체
색상: 연한 노란색에서 밝은 노란색까지
주요 응용: 의약품(소분자)
InChI: 1S/C14H15N3O/c1-10(2)7-16-9-15-12-8-17(18)13-6-4-3-5-11(13)14(12)16/h3-6,8-10H,7H2,1-2H3
InChIKey: RBKTVDLDAPUNMV-UHFFFAOYSA-N
SMILES: [n+]1(c2c(c3[n](cnc3c1)CC(C)C)cccc2)[O-]

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (50%)

안전 데이터

wgk: WGK 3
HS 번호: 2934990002
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Desamino Imiquimod N-Oxide (Imiquimod USP Related Compound B) is a pharmacologically active compound related to Imiquimod (I475000), an immune response modifier. It stimulates the production of Interferon-a.