3-Hydroxy-4-methoxybenzeneacetic acid

HCID 160562

기본 정보

CAS: 1131-94-8
표준 SMILES: COc1ccc(CC(=O)O)cc1O
InChIKey: BWXLCOBSWMQCGP-UHFFFAOYSA-N
분자식: C9H10O4
평균 분자량: 182.17 g/mol
단동위원소 질량: 182.0579088

개요

Isohomovanillic acid is a member of the class of phenylacetic acids that is the 4-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid. It has a role as a metabolite. It is a member of phenylacetic acids, a member of phenols and an aromatic ether. It is functionally related to a (3,4-dihydroxyphenyl)acetic acid.

이름 및 식별자

우선 이름: 3-Hydroxy-4-methoxybenzeneacetic acid
IUPAC: 2-(3-hydroxy-4-methoxyphenyl)acetic acid
영어명: 3-Hydroxy-4-methoxyphenylacetic acid
분자식: C9H10O4
분자량: 182.17

이름 및 동의어

1131-94-8Isohomovanillic acid4-Methoxy-3-hydroxyphenylacetic acidHomo-iso-vanillic acid3-Hydroxy-4-methoxybenzeneacetic acidCHEBI:70818DTXSID10150287RefChem:149425DTXCID00727782-(3-hydroxy-4-methoxyphenyl)acetic acid3-Hydroxy-4-methoxyphenylacetic acidHomoisovanillic acid

이름 더 보기

isohomovanillicaci3-Hydroxy-4-methoxyphenyL3-Hydroxy-4-methoxyphenylaceticAcid>3-Hydroxy-4-methoxyphenylacetic acid 97%

(3-hydroxy-4-methoxyphenyl)acetic acidMFCD000168292-(3-hydroxy-4-methoxyphenyl) acetic acid3-Hydroxy-4-methoxyphenylacetic acid;iso-HVA;Homoisovanillic acidBenzeneacetic acid, 3-hydroxy-4-methoxy-HomoisovanillateIsohomovanillate2-(3-hydroxy-4-methoxy-phenyl)acetic acid

데이터베이스 식별자

CAS: 1131-94-8
PubChem CID: 160562
DTXSID: DTXSID10150287
ChEMBL: CHEMBL1299652
ChEBI: CHEBI:70818
EC Number: 670-463-7
Nikkaji: J1.169.302D

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 66.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 180

실험 및 물리화학적 성질

Physical DescriptionSolid

물리화학적 성질

녹는점: 127 · 127-132 °C
끓는 점: 371.3 · 371.3±27.0 °C(Predicted)
밀도: 1.307 · 1.307±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 4.36 · 4.36±0.10(Predicted)
색상: 페일베이지
InChI: 1S/C9H10O4/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12)
InChIKey: BWXLCOBSWMQCGP-UHFFFAOYSA-N
SMILES: COc1ccc(CC(O)=O)cc1O

화학적 성질

Pale Beige Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (95.1%)

안전 데이터

wgk: 3
HS 번호: 29189900
risk_code: 22-36/37/38
hazard_code: Xi,Xn
safety_code: 26-36
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

응용 분야 · 1건

용도3-Hydroxy-4-methoxyphenylacetic acid is a 4-O-methylated metabolite of catechol amines in man. 3-Hydroxy-4-methoxyphenylacetic acid is also a metabolite of 3,4-dihydroxyphenylalanine (DOPA) analogues as well as a metabolite of Hydroxytyrosol (H977000).