4'-Hydroxychalcone

HCID 5282362

기본 정보

CAS: 2657-25-2
표준 SMILES: O=C(/C=C/c1ccccc1)c1ccc(O)cc1
InChIKey: UAHGNXFYLAJDIN-IZZDOVSWSA-N
분자식: C15H12O2
평균 분자량: 224.25 g/mol
단동위원소 질량: 224.08372962

개요

4'-hydroxychalcone is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 4'. It has a role as an antineoplastic agent and an anti-inflammatory agent. It is a member of chalcones and a member of phenols.

이름 및 식별자

우선 이름: 4'-Hydroxychalcone
IUPAC: (E)-1-(4-hydroxyphenyl)-3-phenylprop-2-en-1-one
영어명: 4-Cinnamoylphenol
분자식: C15H12O2
분자량: 224.26

이름 및 동의어

4'-Hydroxychalcone2657-25-2Chalcone, 4'-hydroxy-trans-4'-Hydroxychalconep-Cinnamoylphenol2-Propen-1-one, 1-(4-hydroxyphenyl)-3-phenyl-4'-Hydroxychalcone, (E)-NSC-1702852K338K8UOAJ402.938K2-Propen-1-one, 1-(4-hydroxyphenyl)-3-phenyl-, (E)-NSC-242264

이름 더 보기

4-Cinnamoylphenol(E)-4'-Hydroxychalconetrans-1-(p-Hydroxyphenyl)-3-phenyl-2-propen-1-one(2E)-3-(Phenyl)-1-(4-hydroxyphenyl)-2-propen-1-one

(2E)-1-(4-Hydroxyphenyl)-3-phenyl-2-propen-1-one(E)-1-(4-hydroxyphenyl)-3-phenyl-prop-2-en-1-one2-Propen-1-one, 1-(4-hydroxyphenyl)-3-phenyl-, (2E)-CHEBI:34360(E)-1-(4-hydroxyphenyl)-3-phenyl-2-propen-1-oneDTXSID8022458RefChem:506146DTXCID90809847

데이터베이스 식별자

CAS: 2657-25-2、38239-52-0
PubChem CID: 5282362
DTXSID: DTXSID40859756
ChEMBL: CHEMBL276473
ChEBI: CHEBI:34360
UNII: 2K338K8UOA
EC Number: 680-015-2
Nikkaji: J23.024C、J402.938K

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 17
형식 전하: 0
복잡도: 269

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

Collision Cross Section · 2건

150.8 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

138.56 Å² [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점: 122 · 122-123 °C(Solvent: Ethanol)
끓는 점: 419.603 · 419.603±45.00 °C(Press: 760.00 Torr)(predicted)
밀도: 1.191 · 1.191±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
산도 계수 (pKa): 7.721 · 7.721±0.15(predicted)

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)

Aggregated GHS information provided per 5 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 CategoriesSkin Irrit. 2 (100%)

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

약리 정보

Metabolism/Metabolites4p-Hydroxychalcone has known human metabolites that include 4p-Hydroxychalcone, 4p-hydroxy-glucuronide.

공급사5 곳

江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]

烟台盛凯伦生物制品有限公司13356901049 · [email protected]

烟台盛凯伦化学科技有限公司13356901049 · [email protected]

珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]

南京世洲生物科技有限公司17301488900 · [email protected]

화합물 노트

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