CAS 10538-51-9 3-(2,5-Dimethoxyphenyl)-2-propenoic acid (HCID 114578)

기본 정보

CAS: 10538-51-9
표준 SMILES: COc1ccc(OC)c(C=CC(=O)O)c1
InChIKey: JPQWWJZORKTMIZ-UHFFFAOYSA-N
분자식: C11H12O4
평균 분자량: 208.21 g/mol
단동위원소 질량: 208.07355886

이름 및 식별자

우선 이름: 3-(2,5-Dimethoxyphenyl)-2-propenoic acid
IUPAC: 3-(2,5-dimethoxyphenyl)prop-2-enoic acid
영어명: 2,5-Dimethoxycinnamic acid
분자식: C11H12O4
분자량: 208.21

이름 및 동의어

3-(2,5-Dimethoxyphenyl)-2-propenoic AcidDTXSID001276543RefChem:490124DTXCID9017070723-(2,5-dimethoxyphenyl)prop-2-enoic acid2-Propenoic acid, 3-(2,5-dimethoxyphenyl)-MFCD00004378(2E)-3-(2,5-dimethoxyphenyl)acrylic acidSCHEMBL529638SCHEMBL29814346JPQWWJZORKTMIZ-UHFFFAOYSA-NNBA48974

이름 더 보기

AKOS BBS-00007757TIMTEC-BB SBB000471RARECHEM BK HC T324OTAVA-BB BB01097707742,5-DIMETHOXYCINNAMIC ACID2,5-Dimethoxycynnamic acid2,5-DimethoxycinnamicAcid>2,5-DIMETHOXYCINNAMIC ACID 99%TRANS-2,5-DIMETHOXYCINNAMIC ACID3-(2,5-Dimethoxyphenyl)acrylic acid

AKOS0172691123-(2,5-dimethoxyphenyl)propenoic acidSY068704DB-020103DB-069697NS00052301

데이터베이스 식별자

CAS: 10538-51-9
PubChem CID: 114578
DTXSID: DTXSID001276543

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 55.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 15
형식 전하: 0
복잡도: 237

물리화학적 성질

녹는점: 147 · 147-150°C
끓는 점: 267.4 °C · 267.4°C (rough estimate)
밀도: 1.0627 · 1.0627 (rough estimate)
굴절률: 1.4389 · 1.4389 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 4.4 · 4.40±0.10(Predicted)
색상: Light orange to Yellow to Green
InChI: InChI=1S/C11H12O4/c1-14-9-4-5-10(15-2)8(7-9)3-6-11(12)13/h3-7H,1-2H3,(H,12,13)
InChIKey: JPQWWJZORKTMIZ-UHFFFAOYSA-N
SMILES: C(O)(=O)C=CC1=CC(OC)=CC=C1OC

화학적 성질

yellow powder

안전 및 규제

안전 데이터

wgk: 3
HS 번호: 29189900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-37
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2,5-Dimethoxycinnamic acid can be used as a pharmaceutical intermediate, and can be used in the synthesis of vasodilators such as cinnepazide.

일반 설명2,5-Dimethoxycinnamic acid forms 1:1 molecular complex with 3,5-dinitrocinnamic acid.

제조 방법 · 1건

Synthesis of 2,5-dimethoxycinnamic acid: 2,5-dimethoxybenzaldehyde, malonic acid and pyridine were added to 100ml three necks, piperidine was added at 90°C, refluxed for 2h, cooled to room temperature, and added 3mol/L hydrochloric acid, resulting in a large amount of white precipitate, suction filtration, the filter cake is washed with water, reconstituted with ethanol, after drying, 2,5-dimethoxycinnamic acid was obtained as pale yellow needle crystals.