3-(3,4,5-트리메톡시페닐)프로피온산

3,4,5-Trimethoxyhydrocinnamic acid

HCID 64860CAS 25173-72-2

기본 정보

표준 SMILES: COc1cc(CCC(=O)O)cc(OC)c1OC
InChIKey: ZCYXGVJUZBKJAI-UHFFFAOYSA-N
분자식: C12H16O5
평균 분자량: 240.25 g/mol
단동위원소 질량: 240.09977361

개요

3,4,5-trimethoxydihydrocinnamic acid is a monocarboxylic acid consisting of propionic acid having a 3,4,5-trimethoxyphenyl substituent at the 3-position. It is functionally related to a propionic acid. It is a conjugate acid of a 3,4,5-trimethoxydihydrocinnamate.

이름 및 식별자

우선 이름: 3,4,5-Trimethoxyhydrocinnamic acid
IUPAC: 3-(3,4,5-trimethoxyphenyl)propanoic acid
현지명: 3-(3,4,5-트리메톡시페닐)프로피온산
영어명: 3-(3,4,5-TRIMETHOXYPHENYL)PROPIONIC ACID
분자식: C12H16O5
분자량: 240.25

이름 및 동의어

25173-72-2Benzenepropanoic acid, 3,4,5-trimethoxy-3,4,5-Trimethoxyhydrocinnamic acidEINECS 246-706-4NSC 169988AI3-38431DTXSID60179842RefChem:485775DTXCID20102333246-706-4InChI=1/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,143-(3,4,5-Trimethoxyphenyl)propanoic acid

이름 더 보기

3-(3,4,5-트리메톡시페닐)프로피온산AKOS BBS-00006959TIMTEC-BB SBB000794LABOTEST-BB LT002331715-Trimethoxyphenyl)propanoic acid3-(3,4,5-trimethoxyphenyl)propanoate3,4,5-Trimethoxybenzenepropanoic acid

3-(3,4,5-Trimethoxyphenyl)propionic acid3,4,5-trimethoxydihydrocinnamic acidMFCD00002775Maybridge1_0059583,4,5-Trimethoxyphenylpropionic acidCCG-522693,4,5-trimethoxy-benzenepropanoic acidEN300-17346

데이터베이스 식별자

CAS: 25173-72-2
PubChem CID: 64860
DTXSID: DTXSID60179842
ChEMBL: CHEMBL484645
ChEBI: CHEBI:583580
EC Number: 246-706-4
Nikkaji: J236.076D

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 65 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 6
무거운 원자 수: 17
형식 전하: 0
복잡도: 229

실험 및 물리화학적 성질

Melting Point102 - 103 °C

Physical DescriptionSolid

물리화학적 성질

녹는점: 100 · 100-104 °C (lit.)
끓는 점: 373 ℃ · 373℃
밀도: 1.169 · 1.169
굴절률: 1.514 · 1.5140 (estimate)
인화점: 140 ℃ · 140℃
저장 조건: Sealed in dry,Room Temperature
용해도: 0.1 g/mL, · 메탄올: 0.1 g/mL, 투명
물리적 상태: 결정성 분말
산도 계수 (pKa): 4.7 · 4.70±0.10(Predicted)
색상: 흰색에서 거의 흰색
BRN: 1471912 · 1471912
InChI: InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)
InChIKey: ZCYXGVJUZBKJAI-UHFFFAOYSA-N
SMILES: C1(CCC(O)=O)=CC(OC)=C(OC)C(OC)=C1

화학적 성질

WHITE TO ALMOST WHITE 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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

안전 데이터

wgk: 3
risk_code: 36/37/38
safety_code: 22-24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

상·하류 제품 정보

상류 원료

공급사50 곳

苏州道澜生物医药科技有限公司15952404857 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

郑州汇聚化工有限公司13393710386 · [email protected]

杭州倍生元生物科技有限公司15700194842 15700194842

上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]

추가 설명

정의ChEBI: A monocarboxylic acid consisting of propionic acid having a 3,4,5-trimethoxyphenyl substituent at the 3-position.

연결된 노트

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