3-(2-히드록시페닐)프로피온산
3-(2-히드록시페닐)프로피온산 · 3-(2-하이드록시페닐)프로피온산 · 3-(2-HYDROXYPHENYL)PROPANOIC ACID · MELILOTIC ACID · 3-(2-hydroxyphenyl)propanoate · 2-Hydroxybenzenepropanoic acid · Melilotic · hydrocoumaric acid
식별자 및 물리적 특성
| CAS No. | 495-78-3 |
|---|---|
| 분자식 | C9H10O3 |
| 평균 분자량 | 166.17 g/mol |
| 단동위원소 질량 | 166.06299418 g/mol |
| SMILES | O=C(O)CCc1ccccc1O |
| InChIKey | CJBDUOMQLFKVQC-UHFFFAOYSA-N |
| PubChem CID | 873 |
| ChEBI | CHEBI:16104 |
| EC No. | 628-707-5 |
| DTXSID | DTXSID2075421 |
| 현지명 | 3-(2-히드록시페닐)프로피온산 |
화학 및 물리적 성질
| XLogP | 1.4 |
|---|---|
| 극성 표면적 | 57.5 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 156 |
| 녹는점 | 82 - 83 °C86-89 °C(lit.) |
| Physical Description | Solid |
| Collision Cross Section | 133.6 Ų [M-H]- |
| 끓는 점 | 335.9±17.0 °C(Predicted) |
| 밀도 | 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 |
| pKa(산도 계수) | 4.75±0.10(Predicted) |
| 색상 | 옅은 노랑 |
| BRN | 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 |
| LogP(분배 계수) | 1.100 (est) |
| EPA | Benzenepropanoic acid, 2-hydroxy- (495-78-3) |
안전 및 규제
| GHS 분류 | WarningH315 (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 exposureRespiratory 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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29182900 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| 위험 등급 | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
3-(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 설명
3-(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.