CAS 5415-98-5 2-((Dimethylamino)methyl)prop-2-enoic acid (HCID 223581)

기본 정보

CAS: 5415-98-5
표준 SMILES: C=C(CN(C)C)C(=O)O
InChIKey: GANOKKCPYBWVRC-UHFFFAOYSA-N
분자식: C6H11NO2
평균 분자량: 129.16 g/mol
단동위원소 질량: 129.07897859

이름 및 식별자

우선 이름: 2-((Dimethylamino)methyl)prop-2-enoic acid
IUPAC: 2-[(dimethylamino)methyl]prop-2-enoic acid
현지명: N,N-디메틸-2-메틸렌-β-알라닌
영어명: N,N-DiMethyl-2-Methylene-β-alanine
분자식: C6H11NO2
분자량: 129.16

이름 및 동의어

2-[(dimethylamino)methyl]prop-2-enoic acid2-((Dimethylamino)methyl)prop-2-enoic acidRefChem:449870824-360-05415-98-52-((dimethylamino)methyl)acrylic acidN,N-Dimethyl-2-methylene-beta-alanineMFCD196562172-Dimethylaminomethylacrylic acid2-((dimethylamino)methyl)acrylicacid2-[(Dimethylamino)methyl]acrylic AcidCS-0168545

이름 더 보기

N,N-디메틸-2-메틸렌-β-알라닌N,N-Dimethyl-2-methylene-2-alanineN,N-DiMethyl-2-Methylene-β-alanine2-Propenoic acid, 2-[(dimethylamino)methyl]-2-((Dimethylamino)methyl)acrylic acid,98% (stabilized with MEHQ)

N,N-Dimethyl-2-methylene-b-alanine2-[(Dimethylamino)methyl]-2-propenoic Acid; 2-[(Dimethylamino)methyl]acrylic Acid; NSC 11325;NSC113252-dimN,N-Dimethyl-2-methylene- beta -alanineSCHEMBL164434DTXSID702791252-dimethylaminomethyl acrylic acid

데이터베이스 식별자

CAS: 5415-98-5
PubChem CID: 223581
DTXSID: DTXSID70279125
EC Number: 824-360-0
Nikkaji: J799.521K

물성

구조 계산 물성

XLogP: -2.1
극성 표면적: 40.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 9
형식 전하: 0
복잡도: 129

물리화학적 성질

녹는점: 117.7 · 117.7-119.7 °C
끓는 점: 224.2 · 224.2±23.0 °C(Predicted)
밀도: 1.038 · 1.038±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
용해도: 클로로포름(약간, 초음파처리), 메탄올(약간)에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 2.75 · 2.75±0.11(Predicted)
색상: 흰색에서 황백색까지
안정성: 흡습성

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

응용 분야

용도N,N-Dimethyl-2-methylene-β-alanine is used in the synthesis of pyrimidine-based pH-sensitive spin probes containing various lipo/hydrophilic properties.