(2E)-1-(2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

HCID 5321765

기본 정보

CAS: 20784-60-5
표준 SMILES: COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)cc1CC=C(C)C
InChIKey: ZUGCRBMNFSAUOC-YRNVUSSQSA-N
분자식: C21H22O4
평균 분자량: 338.4 g/mol
단동위원소 질량: 338.15180918

개요

(2e)-1-[2-Hydroxy-4-Methoxy-5-(3-Methylbut-2-En-1-Yl)phenyl]-3-(4-Hydroxyphenyl)prop-2-En-1-One has been reported in Cullen corylifolium and Sophora prostrata with data available.

이름 및 식별자

우선 이름: (2E)-1-(2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
IUPAC: (E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
영어명: 1-[2-Hydroxy-4-methoxy-5-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one
분자식: C21H22O4
분자량: 338.4

이름 및 동의어

(2e)-1-[2-Hydroxy-4-Methoxy-5-(3-Methylbut-2-En-1-Yl)phenyl]-3-(4-Hydroxyphenyl)prop-2-En-1-One(2E)-1-(2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-oneRefChem:3963024'-O-Methylbroussochalcone B(E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one4'-O-methylbavachalcone (4)2-Propen-1-one, 1-[2-hydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-, (2E)-CHEMBL1231518HY-N1910MFCD021833831-[2-Hydroxy-4-methoxy-5-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-oneAC-34316

이름 더 보기

4'-O-MethylbavachalconeGuaiacol Impurity 144''-O-MethylbavachalconeO-Methylbroussochalcone B, 4’-O-Methylbroussochalcone B, 4'-4''-O-Methylbavachalcone, 10 mM in DMSOMethylbroussochalcone4'-O- B4'-O-Methylbroussochalcone B, （4'-O-Methylbavachalcone）

(E)-1-(2-Hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-oneQ27096720O-Methylbroussochalcone B4-O-methylbavachalcone4'-O-MethylbroussochalconeB4a(2)-O-MethylbavachalconeO-Methylbroussochalcone B, 4'orb1220900

데이터베이스 식별자

CAS: 20784-60-5
PubChem CID: 5321765
DTXSID: DTXSID201313498
ChEMBL: CHEMBL1231518
Nikkaji: J2.972.013D、J83.028C

물성

구조 계산 물성

XLogP: 5.4
극성 표면적: 66.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 6
무거운 원자 수: 25
형식 전하: 0
복잡도: 484

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

LipidsPolyketides [PK] -> Flavonoids [PK12] -> Chalcones and dihydrochalcones [PK1212]

물리화학적 성질

녹는점: 169.9 · 169.9-170.1 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
끓는 점: 552.1 · 552.1±50.0 °C(Predicted)
밀도: 1.181 · 1.181±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 50 mg/mL · DMSO: 50 mg/mL (147.75 mM)
물리적 상태: Solid
산도 계수 (pKa): 7.41 · 7.41±0.50(Predicted)
색상: Orange to yellow

안전 및 규제

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

상·하류 제품 정보

상류 원료

2-Propen-1-one, 1-[2-hydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-3-[4-(methoxymethoxy)phenyl]-, (2E)-테트라브로모메테인 이소프로필알코올

공급사100 곳

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]

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

成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]

銘瑞集團有限公司17318633522 · [email protected]

成都曼思特生物科技有限公司18010516991 · [email protected]

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