기본 정보
- CAS
495-78-3- 표준 SMILES
O=C(O)CCc1ccccc1O- InChIKey
CJBDUOMQLFKVQC-UHFFFAOYSA-N- 분자식
- C9H10O3
- 평균 분자량
- 166.17 g/mol
- 단동위원소 질량
- 166.06299418
이름 및 식별자
- 우선 이름
- Melilotic acid
- IUPAC
- 3-(2-hydroxyphenyl)propanoic acid
- 현지명
- 3-(2-히드록시페닐)프로피온산
- 영어명
- 3-(2-HYDROXYPHENYL)PROPIONIC ACID
- 분자식
- C9H10O3
- 분자량
- 166.17
이름 및 동의어
3-(2-hydroxyphenyl)propanoic acid495-78-3Melilotic acid2-hydroxybenzenepropanoic acido-Hydroxyphenylpropionic acid3-(o-Hydroxyphenyl) propionic acidCN1RK42MADCHEBI:16104RefChem:25835628-707-53-(2-Hydroxyphenyl)propionic acidBenzenepropanoic acid, 2-hydroxy-
이름 더 보기
3-(2-히드록시페닐)프로피온산3-(2-하이드록시페닐)프로피온산3-(2-hydroxyphenyl)propanoateMelilotic3-(2-HydroxyphenyLEsmolol Impurity 23Esmolol Impurity 30
2-hydroxyhydrocinnamic acidhydrocoumaric acidMFCD00014026beta-(O-Hydroxyphenyl)propionic acidO-Hydroxyhydrocinnamic acid2-HYDROXY-BENZENEPROPANOIC ACIDPropanoic acid, 3-(2-hydroxyphenyl)-o-hydrocoumaric acid
데이터베이스 식별자
- CAS
495-78-3- PubChem CID
- 873
- DTXSID
DTXSID2075421- ChEBI
CHEBI:16104- UNII
- CN1RK42MAD
- EC Number
- 628-707-5
- Nikkaji
- J6.083F
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 57.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 156
실험 및 물리화학적 성질
Melting Point82 - 83 °C
Physical DescriptionSolid
Collision Cross Section133.6 Ų [M-H]-
물리화학적 성질
- 녹는점
- 86 · 86-89 °C(lit.)
- 끓는 점
- 335.9 · 335.9±17.0 °C(Predicted)
- 밀도
- 1.26 · 1.260±0.06 g/cm3(Predicted)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 4.75 · 4.75±0.10(Predicted)
- 색상
- 옅은 노랑
- BRN
- 1681601 · 1681601
- 안정성
- 흡습성
- InChI
- InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)
- InChIKey
- CJBDUOMQLFKVQC-UHFFFAOYSA-N
- SMILES
- C1(CCC(O)=O)=CC=CC=C1O
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
안전 데이터
- wgk
- 3
- HS 번호
- 29182900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 위험 등급
- IRRITANT
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm；Extracellular
응용 분야
용도3-(2-Hydroxyphenyl)propionic acid is suitable as a growth substrate for various strains of E. coli and as a standard in the study of microbial metabolism of catechin stereoisomers.
일반 설명3-(2-Hydroxyphenyl) propionic acid is a phenyl propionic acid derivative. It was found to be one of the constituents of Justicia pectoralis Jacq. extract which was analyzed by gas chromatography/mass spectrometry (GC/MS). The antiulcerogenic effect of 3-(2-hydroxyphenyl) propionic acid in the prevention of serotonin-induced ulcerogenesis has been studied in rats. It has been reported to be one of the major microbial metabolite of both (+)-catechin and (-)-epicatechin by human faecal microbiota. Crystal structure study reveals that 3-(2-hydroxyphenyl)propionic acid crystals are monoclinic with space group P21/c.
상·하류 제품 정보
하류 제품
공급사100 곳
国药集团化学试剂有限公司86-21-63210123 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
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