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Afloqualone

HCID 2040
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
56287-74-2
표준 SMILES
Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O
InChIKey
VDOSWXIDETXFET-UHFFFAOYSA-N
분자식
C16H14FN3O
평균 분자량
283.3 g/mol
단동위원소 질량
283.11209024

개요

Afloqualone is an organic molecular entity.

이름 및 식별자

우선 이름
Afloqualone
IUPAC
6-amino-2-(fluoromethyl)-3-(2-methylphenyl)quinazolin-4-one
영어명
Afloqualone
분자식
C16H14FN3O
분자량
283.3

이름 및 동의어

afloqualone56287-74-2AiromateAfloqualonumDTXSID5022562AflocualonaCO4U2C8ORZDTXCID802562RefChem:5531426-amino-2-(fluoromethyl)-3-(o-tolyl)-4(3H)-quinazolinone6-Amino-2-fluoromethyl-3-(2-tolyl)-3H-quinazolin-4-oneArofuto
이름 더 보기
H-495aroftHQ-495HQ 495AoqualoneAfloquanoneAfloqualone D7Afloqualone USP/EP/BP
4(3H)-Quinazolinone, 6-amino-2-(fluoromethyl)-3-(2-methylphenyl)-6-amino-2-(fluoromethyl)-3-(2-methylphenyl)quinazolin-4-one6-Amino-2-(fluoromethyl)-3-(2-methylphenyl)-quinazolin-4-one6-amino-2-(fluoromethyl)-3-(2-methylphenyl)-4(3H)-Quinazolinone6-Amino-2-(fluoromethyl)-3-o-tolyl-4(3H)-quinazolinoneMFCD008676936-amino-2-(fluoromethyl)-3-(o-tolyl)quinazolin-4(3H)-oneAfloqualon

데이터베이스 식별자

CAS
56287-74-2
PubChem CID
2040
DTXSID
DTXSID5022562
ChEMBL
CHEMBL2105918
ChEBI
CHEBI:31177
UNII
CO4U2C8ORZ

물성

구조 계산 물성

XLogP
2.2
극성 표면적
58.7 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
4
회전 가능 결합 수
2
무거운 원자 수
21
형식 전하
0
복잡도
439

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Nervous system -> Other nervous system drugs

물리화학적 성질

녹는점
195 · 195-196°C
끓는 점
492.5 · 492.5±55.0 °C(Predicted)
밀도
1.2529 · 1.2529 (estimate)
저장 조건
2 · under inert gas (nitrogen or Argon) at 2–8 °C
용해도
DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태
고체
산도 계수 (pKa)
2.73 · 2.73±0.70(Predicted)
색상
흰색에서 황백색까지
InChI
InChI=1S/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3
InChIKey
VDOSWXIDETXFET-UHFFFAOYSA-N
SMILES
N1C2=C(C=C(N)C=C2)C(=O)N(C2=CC=CC=C2C)C=1CF

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (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 CategoriesEye Irrit. 2 (100%)

안전 데이터

독성
LD50 in mice (mg/kg): 315.1 i.p. (Tani)
기존화학 물질
KE-01378

화학 및 산업

약리 정보

Metabolism/MetabolitesAfloqualone has known human metabolites that include Afloqualone N-glucuronide.
MeSH Pharmacological Classification · 2건

A heterogeneous group of drugs used to produce muscle relaxation, excepting the neuromuscular blocking agents. They have their primary clinical and therapeutic uses in the treatment of muscle spasm and immobility associated with strains, sprains, and injuries of the back and, to a lesser degree, injuries to the neck. They have been used also for the treatment of a variety of clinical conditions that have in common only the presence of skeletal muscle hyperactivity, for example, the muscle spasms that can occur in MULTIPLE SCLEROSIS. (From Smith and Reynard, Textbook of Pharmacology, 1991, p358)

Drugs that are pharmacologically inactive but when exposed to ultraviolet radiation or sunlight are converted to their active metabolite to produce a beneficial reaction affecting the diseased tissue. These compounds can be administered topically or systemically and have been used therapeutically to treat psoriasis and various types of neoplasms.

응용 분야

개요Afloqualone is a centrally acting muscle relaxant useful in the management of various spastic conditions, including cerebral palsy, cervical spondylosis, and multiple sclerosis. It is closely related to the hypnotidsedative methaqualone.

상·하류 제품 정보

상류 원료

플루오로아세틸염화물수소무수초산

공급사80 곳

南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]

관련 반응

6건
반응 기록 만들기
HRID 315266 반응식
HRID 315266생성물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 935045 반응식
HRID 935045생성물로Validation data from https://doi.org/10.1039/C8SC04228D
HRID 1658724 반응식
HRID 1658724생성물로uspto-grants-1976_06
HRID 1658725 반응식
HRID 1658725생성물로uspto-grants-1976_06
HRID 1658726 반응식
HRID 1658726생성물로uspto-grants-1976_06
HRID 2314959 반응식
HRID 2314959생성물로Training data from https://doi.org/10.1039/C8SC04228D (10/10)

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