트랜스-3-(3-피리딜)아크릴산

trans-3-(3-Pyridyl)acrylic acid

HCID 776396CAS 1126-74-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)/C=C/c1cccnc1
InChIKey: VUVORVXMOLQFMO-ONEGZZNKSA-N
분자식: C8H7NO2
평균 분자량: 149.15 g/mol
단동위원소 질량: 149.04767847

이름 및 식별자

우선 이름: trans-3-(3-Pyridyl)acrylic acid
IUPAC: (E)-3-pyridin-3-ylprop-2-enoic acid
현지명: 트랜스-3-(3-피리딜)아크릴산
영어명: 3-(3-PYRIDYL)ACRYLIC ACID
분자식: C8H7NO2
분자량: 149.15

이름 및 동의어

19337-97-4trans-3-(3-Pyridyl)acrylic acid3-(3-Pyridyl)acrylic acid3-(Pyridin-3-yl)acrylic acid(E)-3-(pyridin-3-yl)acrylic acid3-Pyridineacrylic acid3-Pyridylacrylic acid(2E)-3-(pyridin-3-yl)prop-2-enoic acid(E)-3-pyridin-3-ylprop-2-enoic acid(2E)-3-(3-Pyridinyl)-2-propenoic acid3-(pyridin-3-yl)prop-2-enoic acidMFCD00006410

이름 더 보기

트랜스-3-(3-피리딜)아크릴산AKOS AUF2066RARECHEM BK HC S246B-(3-PYRIDYL)ACRYLIC ACID3-(3-Pyridine)acrylic acidTrans pyridyl acrylic acid3-PYRIDIN-3-YL-ACRYLIC ACID(E)-3-PYRID-3YL)ACRYLIC ACIDtrans-3-Pyridineacrylic acid.

(2E)-3-pyridin-3-ylacrylic acidtrans-3-(3-Pyridyl)acrylicacidVUVORVXMOLQFMO-ONEGZZNKSA-2-Propenoic acid, 3-(3-pyridinyl)-EN300-3214053-pyridin-3-ylacrylic acid3-(3-Pyridyl)propenoic acid(2E)-3-(3-pyridyl)prop-2-enoic acid

데이터베이스 식별자

CAS: 1126-74-5、19337-97-4
PubChem CID: 776396
DTXSID: DTXSID701305000
ChEMBL: CHEMBL1771759
EC Number: 606-291-6、952-021-8
Nikkaji: J1.100.544F、J122H

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 50.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 165

실험 및 물리화학적 성질

Solubility>22.4 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점: 232 · 232-235 °C (dec.)(lit.)
끓는 점: 307.6 · 307.6±17.0 °C(Predicted)
밀도: 1.261 · 1.261±0.06 g/cm3(Predicted)
저장 조건: 2 · Inert atmosphere,2-8°C
산도 계수 (pKa): 3.13 · 3.13±0.10(Predicted)
물리적 상태: 가루
색상: 하얀색
BRN: 113290 · 113290
InChI: InChI=1S/C8H7NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-6H,(H,10,11)/b4-3+
InChIKey: VUVORVXMOLQFMO-ONEGZZNKSA-N
SMILES: C(O)(=O)/C=C/C1=CC=CN=C1

화학적 성질

white to off-white solid

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H315 (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 exposure; Respiratory 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 65 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.

유해성 정보

Hazard Classes and Categories · 2건

Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

안전 데이터

wgk: 3
HS 번호: 29333990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
F 고인화성물질: 10
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도trans-3-(3-Pyridyl)acrylic acid is a useful synthetic intermediate. It is also used to prepare aminomethyl benzimidazoles, which acts as an inhibitor of gelatinase B. Further, it is used in the preparation of aminopyridines as antibacterial enoyl acyl carrier protein reductase inhibitors.

일반 설명trans-3-(3-Pyridyl)acrylic acid, a bifunctional ligand with both hard and soft coordination sites, is mainly used in constructing heterometallic complexes.