1,1-다이메톡시-4-다이메틸라미노But-3-EN-2-ONE

((1E)-4,4-dimethoxy-3-oxobut-1-en-1-yl)dimethylamine

HCID 5709580

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 187242-85-9
표준 SMILES: COC(OC)C(=O)/C=C/N(C)C
InChIKey: DFZIBCAWOSFLFR-UHFFFAOYSA-N
분자식: C8H15NO3
평균 분자량: 173.21 g/mol
단동위원소 질량: 173.10519334

이름 및 식별자

우선 이름: ((1E)-4,4-dimethoxy-3-oxobut-1-en-1-yl)dimethylamine
IUPAC: (E)-4-(dimethylamino)-1,1-dimethoxybut-3-en-2-one
현지명: 1,1-다이메톡시-4-다이메틸라미노But-3-EN-2-ONE
영어명: 1,1-Dimethoxy-4-dimethylaminobut-3-en-2-one
분자식: C8H15NO3
분자량: 173.21

이름 및 동의어

187242-85-9[(1E)-4,4-dimethoxy-3-oxobut-1-en-1-yl]dimethylamine((1E)-4,4-dimethoxy-3-oxobut-1-en-1-yl)dimethylamineRefChem:389513822-611-967751-23-9(E)-4-(dimethylamino)-1,1-dimethoxybut-3-en-2-one4-(dimethylamino)-1,1-dimethoxybut-3-en-2-one4-dimethylamino-1,1-dimethoxy-3-butene-2-one1,1-Dimethoxy-4-dimethylaminobut-3-en-2-one(E)-4-Dimethylamino-1,1-dimethoxybut-3-en-2-oneE-1,1-Dimethoxy-4-dimethylaminobut-3-en-2-one

이름 더 보기

1,1-다이메톡시-4-다이메틸라미노But-3-EN-2-ONE1,1-Dimethoxy-4-dimethylamino-3-buten-2-one1,1-DiMethoxyI-4-diMethylaMinobut-3-en-2-one4-(Dimethylamino)-1,1-dimethoxy-3-buten-2-one3-Buten-2-one, 4-(dimethylamino)-1,1-dimethoxy-4- (dimethylamine) -1,1 dimethoxybut-3 en 2-one

4-Dimethylamino-1,1-dimethoxybut-3-en-2-one(3E)-4-(dimethylamino)-1,1-dimethoxy-3-buten-2-one(4,4-dimethoxy-3-oxobut-1-en-1-yl)dimethylamine(3E)-4-(dimethylamino)-1,1-dimethoxybut-3-en-2-one(E)-4-(Dimethylamino)-1,1-dimethoxy-but-3-en-2-oneBUTTPARK 43\57-38SCHEMBL950271DFZIBCAWOSFLFR-AATRIKPKSA-N

데이터베이스 식별자

CAS: 187242-85-9、67751-23-9
PubChem CID: 5709580
EC Number: 672-840-1、822-611-9
Nikkaji: J2.580.721I

물성

구조 계산 물성

XLogP: 0.2
극성 표면적: 38.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 12
형식 전하: 0
복잡도: 162

물리화학적 성질

끓는 점: 110 °C · 110 °C
밀도: 1.008 g/ml · 1.008g/ml
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 6.42 · 6.42±0.70(Predicted)
물리적 상태: 액체
색상: 어두운 갈색
InChI: InChI=1S/C8H15NO3/c1-9(2)6-5-7(10)8(11-3)12-4/h5-6,8H,1-4H3
InChIKey: DFZIBCAWOSFLFR-UHFFFAOYSA-N
SMILES: C(OC)(OC)C(=O)C=CN(C)C

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

유해성 정보

Hazard Classes and Categories · 2건

Skin Irrit. 2 (100%)

Acute Tox. 4 (100%)

안전 데이터

HS 번호: 2914120000
risk_code: 36/37/38
safety_code: 26-36/37/39

화학 및 산업

응용 분야

용도4-Dimethylamino-1,1-dimethoxybut-3-en-2-one is used in the preparation of substituted anthranilic amide derivatives as VEGF modulators against cancer and other disorders.