3-(3,4-Dimethoxyphenyl)propionic acid (HCID 75019)

개요

3-(3,4-dimethoxyphenyl)propanoic acid is a monocarboxylic acid that is propanoic acid substituted by a 3,4-dimethoxyphenyl group at position 3. It is a monocarboxylic acid and a dimethoxybenzene. It is functionally related to a propionic acid.

이름 및 식별자

우선 이름: 3-(3,4-Dimethoxyphenyl)propionic acid
IUPAC: 3-(3,4-dimethoxyphenyl)propanoic acid
영어명: 3,4-Dimethoxyhydrocinnamic acid
분자식: C11H14O4
분자량: 210.23

이름 및 동의어

2107-70-23-(3,4-Dimethoxyphenyl)propionic acid3-(3,4-Dimethoxyphenyl)propanoic acidBenzenepropanoic acid, 3,4-dimethoxy-6XO32ZSP1D3,4-DIMETHOXYBENZENEPROPIONIC ACIDNSC-760433,4-DIMETHOXYBENZENEPROPANOIC ACID3,4-dimethoxy-alpha-beta-dihydrocinnamic acidCHEBI:44235DTXSID70175294EINECS 218-288-3

이름 더 보기

AKOS 219-05AKOS BC-2703AKOS BBS-00007898Donepezil Impurity 34LABOTEST-BB LT004536373-(3,4-Dimethoxyphenyl)DiMethoxyphenyl)propionic ac

NSC 76043HYDROCINNAMIC ACID, 3,4-DIMETHOXY-.BETA.-(3,4-DIMETHOXYPHENYL)PROPIONIC ACIDRefChem:491464DTXCID1097785beta-(3,4-dimethoxyphenyl)propionic acid218-288-3InChI=1/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13

데이터베이스 식별자

CAS: 2107-70-2
PubChem CID: 75019
DTXSID: DTXSID70175294
ChEMBL: CHEMBL458049
ChEBI: CHEBI:44235
UNII: 6XO32ZSP1D
EC Number: 218-288-3
Nikkaji: J149.885A

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 55.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 15
형식 전하: 0
복잡도: 205

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

물리화학적 성질

녹는점: 96 · 96-97 °C(lit.)
끓는 점: 309.75 °C · 309.75°C (rough estimate)
밀도: 1.1922 · 1.1922 (rough estimate)
굴절률: 1.5384 · 1.5384 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 에 용해됨DMSO, 물
산도 계수 (pKa): 4.71 · 4.71±0.10(Predicted)
물리적 상태: 결정성 분말
색상: 약간 베이지
BRN: 2696272 · 2696272
InChI: InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)
InChIKey: LHHKQWQTBCTDQM-UHFFFAOYSA-N
SMILES: C1(CCC(O)=O)=CC=C(OC)C(OC)=C1
NIST: 3 · 3-(3,4-Dimethoxyphenyl)-propionic acid(2107-70-2)

화학적 성질

Slightly beige crystalline powder

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 6 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

wgk: 3
HS 번호: 29189090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3-(3,4-Dimethoxyphenyl)propanoic Acid is one of the novel circulating coffee metabolites in human plasma.

일반 설명3-(3,4-Dimethoxyphenyl)propionic acid (3,4-Dimethoxyhydrocinnamic acid) forms complex with copper (II).

상·하류 제품 정보

상류 원료

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

T&W GROUP021-61551611 13296011611 · [email protected]

추가 설명

정의ChEBI: A monocarboxylic acid that is propanoic acid substituted by a 3,4-dimethoxyphenyl group at position 3.

연결된 노트

불러오는 중…

3-(3,4-Dimethoxyphenyl)propionic acid

기본 정보

개요