Beta-Naphthoflavone

HCID 2361CAS 6051-87-2

기본 정보

표준 SMILES: O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12
InChIKey: OUGIDAPQYNCXRA-UHFFFAOYSA-N
분자식: C19H12O2
평균 분자량: 272.3 g/mol
단동위원소 질량: 272.08372962

개요

Beta-naphthoflavone is an extended flavonoid resulting from the formal fusion of a benzene ring with the f side of flavone. It has a role as an aryl hydrocarbon receptor agonist. It is an organic heterotricyclic compound, a naphtho-gamma-pyrone and an extended flavonoid.

이름 및 식별자

우선 이름: Beta-Naphthoflavone
IUPAC: 3-phenylbenzo[f]chromen-1-one
영어명: 5,6-Benzoflavone
분자식: C19H12O2
분자량: 272.3

이름 및 동의어

beta-naphthoflavone6051-87-25,6-BENZOFLAVONEbeta-NF3-Phenyl-1H-naphtho(2,1-b)pyran-1-one3-phenylbenzo[f]chromen-1-one3-Phenyl-1H-naphtho[2,1-b]pyran-1-oneDTXSID80304235,6 Benzoflavone1H-Naphtho(2,1-b)pyran-1-one, 3-phenyl-1H-Naphtho[2,1-b]pyran-1-one, 3-phenyl-1BT0256Y8O

이름 더 보기

BNFDULCITE3-Phenyl-1H-benzo[f]chromen-1-oneNSC 136015MELAMPYRITEβ-NaphthoflavonB-NAPHTHOFLAVONEβ-Naphthoflavone

NSC-136015DTXCID6010423CHEBI:77013NSC1360153-phenylbenzo(f)chromen-1-onebeta NaphthoflavonebetaNFRefChem:119466

데이터베이스 식별자

CAS: 6051-87-2
PubChem CID: 2361
DTXSID: DTXSID8030423
ChEMBL: CHEMBL26260
ChEBI: CHEBI:77013
UNII: 1BT0256Y8O
EC Number: 227-958-4
Nikkaji: J1.840F

물성

구조 계산 물성

XLogP: 4.4
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 21
형식 전하: 0
복잡도: 433

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials PropertiesChemical shift

LogP4.94

Endocrine DisruptorsPotential endocrine disrupting compound

Collision Cross Section160.8 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID8030423]

물리화학적 성질

녹는점: 164 · 164-166 °C (lit.)
끓는 점: 275 · 275-280 °C (1 mmHg)
밀도: 1.1382 · 1.1382 (rough estimate)
굴절률: 1.551 · 1.5510 (estimate)
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨, 가열)
물리적 상태: 결정성 분말
색상: 노란색에서 황갈색까지
BRN: 18991 · 18991
InChI: 1S/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H
InChIKey: OUGIDAPQYNCXRA-UHFFFAOYSA-N
SMILES: O=C1C=C(Oc2ccc3ccccc3c12)c4ccccc4
LogP: 5.003 · 5.003 (est)

화학적 성질

SLIGHTLY BEIGE CRYSTALLINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information1H-Naphtho2,1-bpyran-1-one, 3-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
rtecs: QL6200000
HS 번호: 29329900
risk_code: 22-34-11
hazard_code: Xn,Xi,C,F
safety_code: 24/25-45-36/37/39-26-16
F 고인화성물질: 3-10
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

응용 분야

용도beta-Naphthoflavone is a Cytochrome P450 enzyme system inducer. It can also be used in biological study of novel dual-color luciferase reporter assay for simultaneous detection of estrogen and aryl hydrocarbon receptor activation.

일반 설명β-Naphthoflavone is a polyaromatic hydrocarbon.

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

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

추가 설명

정의ChEBI: An extended flavonoid resulting from the formal fusion of a benzene ring with the f side of flavone.

연결된 노트

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