3,4-Dimethoxy-N-(4-(3-nitrophenyl)-2-thiazolyl)benzenesulfonamide

HCID 5282337CAS 199666-03-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC
InChIKey: NDPBMCKQJOZAQX-UHFFFAOYSA-N
분자식: C17H15N3O6S2
평균 분자량: 421.5 g/mol
단동위원소 질량: 421.0402272

개요

Ro 61-8048 is a C-nitro compound.

이름 및 식별자

우선 이름: 3,4-Dimethoxy-N-(4-(3-nitrophenyl)-2-thiazolyl)benzenesulfonamide
IUPAC: 3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
영어명: 3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
분자식: C17H15N3O6S2
분자량: 421.45

이름 및 동의어

199666-03-0Ro 61-8048Ro-61-80483,4-Dimethoxy-N-[4-(3-nitrophenyl)-2-thiazolyl]benzenesulfonamideDTXSID20415218Ro-61-8048 sulfonamide3,4-Dimethoxy-N-(4-(3-nitrophenyl)-2-thiazolyl)benzenesulfonamideRefChem:883674DTXCID703660693,4-dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamideRo61-80483,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide

이름 더 보기

CS-1828R061-8048Ro 61-8048, >=98%Ro 61-8048 ，S8172Ro 61-8048 >=98% (HPLC)Ro 61-8048 (Ro-61-8048)Ro 61-8048, 10 mM in DMSOKMO Inhibitor I, Ro 61-8048Ro 61-8048, kynurenine 3-monooxygenase (KMO) inhibitorKMO Inhibitor I, Ro 61-8048 - CAS 199666-03-0 - Calbiochem

MFCD110408073,4-Dimethoxy-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-benzenesulfonamideCHEMBL134915C17H15N3O6S2C14126Benzenesulfonamide, 3,4-dimethoxy-N-[4-(3-nitrophenyl)-2-thiazolyl]-3,4-Dimethoxy-N-[4-(3-nitrophenyl)thiazol-2-yl]benzenesulfonamide3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzene-1-sulfonamide

데이터베이스 식별자

CAS: 199666-03-0
PubChem CID: 5282337
DTXSID: DTXSID20415218
ChEMBL: CHEMBL134915
ChEBI: CHEBI:34953
EC Number: 694-353-3
Nikkaji: J925.582F

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 160 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 9
회전 가능 결합 수: 6
무거운 원자 수: 28
형식 전하: 0
복잡도: 638

물리화학적 성질

녹는점: 185 ℃ · 185℃
끓는 점: 627.4 · 627.4±65.0 °C(Predicted)
밀도: 1.471 · 1.471±0.06 g/cm3 (20 ºC 760 Torr)
저장 조건: 2 · 2-8°C
용해도: 15 mg/mL · DMSO: ≥15mg/mL
산도 계수 (pKa): 6.29 · 6.29±0.10(Predicted)
물리적 상태: 노란색 고체
색상: 희미한 노란색에서 노란색까지
InChI: 1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)
InChIKey: NDPBMCKQJOZAQX-UHFFFAOYSA-N
SMILES: COc1ccc(cc1OC)S(=O)(=O)Nc2nc(cs2)-c3cccc(c3)[N+]([O-])=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.