3-Dimethylamino-1-(2-pyridyl)prop-2-en-1-one

HCID 566993CAS 66521-54-8

기본 정보

표준 SMILES: CN(C)C=CC(=O)c1ccccn1
InChIKey: BWERGHWJEBQNQV-UHFFFAOYSA-N
분자식: C10H12N2O
평균 분자량: 176.21 g/mol
단동위원소 질량: 176.094963

이름 및 식별자

우선 이름: 3-Dimethylamino-1-(2-pyridyl)prop-2-en-1-one
IUPAC: 3-(dimethylamino)-1-pyridin-2-ylprop-2-en-1-one
영어명: 3-(Dimethylamino)-1-(pyridine-2-yl)prop-2-en-1-one
분자식: C10H12N2O
분자량: 176.22

이름 및 동의어

DTXSID7012596893-Dimethylamino-1-(2-pyridyl)prop-2-en-1-oneRefChem:501082DTXCID00169040066521-54-81-(2-Pyridyl)-3-dimethylamino-2-propen-1-one3-Dimethylamino-1-pyridin-2-yl-propenone(2E)-3-(dimethylamino)-1-pyridin-2-ylprop-2-en-1-oneSCHEMBL14253-(dimethylamino)-1-pyridin-2-ylprop-2-en-1-oneBWERGHWJEBQNQV-UHFFFAOYSA-NAKOS030229325

이름 더 보기

5C-070511676_ALDRICH2-[3-(Dimethylamino)acryloyl]pyridine3-(DIMETHYLAMINO)-1-(2-PYRIDYL)-2-PROPE&3-(DIMETHYLAMINO)-1-(2-PYRIDYL)-2-PROPE&3-dimethylamino-1-(2-pyridyl)prop-2-en-1-one(E)-3-dimethylamino-1-(2-pyridyl)prop-2-en-1-one3-(Dimethylamino)-1-(pyridin-2-yl)prop-2-en-1-one3-(Dimethylamino)-1-(2-pyridyl)-2-propen-1-one 95%

SB528253-dimethylamino-1-pyridyl-2-propen-1-one3-dimethylamino-1-(2-pyridyl)-2-propen-1-one3-(dimethylamino)-1-(2-pyridyl)prop-2-en-1-one3-dimethylamino-1-(2-pyridinyl)-2-propen-1-one

데이터베이스 식별자

CAS: 66521-54-8
PubChem CID: 566993
DTXSID: DTXSID701259689
EC Number: 628-108-9

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 33.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 199

물리화학적 성질

녹는점: 126 · 126-130 °C(lit.)
끓는 점: 281.4 · 281.4±36.0 °C(Predicted)
밀도: 1.07 · 1.07
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 6.25 · 6.25±0.70(Predicted)
InChI: 1S/C10H12N2O/c1-12(2)8-6-10(13)9-5-3-4-7-11-9/h3-8H,1-2H3/b8-6+
InChIKey: BWERGHWJEBQNQV-SOFGYWHQSA-N
SMILES: CN(C)\C=C\C(=O)c1ccccn1

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 43 reports by companies from 3 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: 2933399990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도3-(Dimethylamino)-1-(2-pyridyl)-2-propen-1-one may be used in the preparation of the 5-(heteroaryl)isoxazole derivatives, 5-(2-pyridyl)isoxazole and 3-methyl-5-(2-pyridyl)isoxazole. It may also be used to synthesize 7-(2-pyridyl)-1,2,4-triazolo[1,5-a]pyrimidine.

일반 설명3-(Dimethylamino)-1-(2-pyridyl)-2-propen-1-one (1-(2′-Pyridyl)-3-dimethylamino-2-propen-1-one), an enaminone, is a hemilabile hybrid ligand. The preparation of cationic mononuclear rhodium(I) or iridium(I) complexes containing 3-(dimethylamino)-1-(2-pyridyl)-2-propen-1-one have been reported.