기본 정보
- CAS
1072-84-0- 표준 SMILES
O=C(O)c1cnc[nH]1- InChIKey
NKWCGTOZTHZDHB-UHFFFAOYSA-N- 분자식
- C4H4N2O2
- 평균 분자량
- 112.09 g/mol
- 단동위원소 질량
- 112.02727738
개요
3H-imidazole-4-carboxylic acid is a member of imidazoles.
이름 및 식별자
- 우선 이름
- Imidazole-4-carboxylic acid
- IUPAC
- 1H-imidazole-5-carboxylic acid
- 현지명
- 4-이미다졸카르복시산
- 영어명
- 1H-Imidazole-4-carboxylic acid
- 분자식
- C4H4N2O2
- 분자량
- 112.09
이름 및 동의어
1H-Imidazole-4-carboxylic acid1072-84-01H-Imidazole-5-carboxylic acid4-Imidazolecarboxylic acidIMIDAZOLE-4-CARBOXYLIC ACID4-CarboxyimidazoleIMCOOHEINECS 214-017-8NSC 32340AE82Z8U4GJNSC-32340IMIDAZOLE-4(OR 5)-CARBOXYLIC ACID
이름 더 보기
4-이미다졸카르복시산1H-이미다졸-4-카복실산1H-이미다졸-4-카르복실산1H-Imidazole-2-propanoic acidNSC323401H-IMidazole-45-Imidazolic acid4-hydroxy imizodaleRARECHEM AL BE 0762
imidazole-4-carboxylic acidsJ110.448IDTXSID00147949RefChem:790730DTXCID5070440CHEBI:38306214-017-83H-Imidazole-4-carboxylic acid
데이터베이스 식별자
- CAS
1072-84-0- PubChem CID
- 14080
- DTXSID
DTXSID00147949- ChEMBL
CHEMBL1773943- ChEBI
CHEBI:218399- UNII
- AE82Z8U4GJ
물성
구조 계산 물성
- XLogP
- -0.1
- 극성 표면적
- 66 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 104
물리화학적 성질
- 녹는점
- 294 · 294-295 °C (lit.)
- 끓는 점
- 495 · 495.0±18.0 °C(Predicted)
- 밀도
- 1.524 · 1.524±0.06 g/cm3(Predicted)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 산성 수용액(드물게)
- 물리적 상태
- 액체
- 산도 계수 (pKa)
- 2.69 · 2.69±0.10(Predicted)
- 색상
- 무색의
- InChI
- InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)
- InChIKey
- NKWCGTOZTHZDHB-UHFFFAOYSA-N
- SMILES
- C1NC(C(O)=O)=CN=1
화학적 성질
Gray or tan powder
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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 44 reports by companies from 7 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
- rtecs
- NI4001000
- HS 번호
- 29332900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- 위험 등급
- IRRITANT
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도4-Imidazolecarboxylic acid (ICA) was used in the synthesis of triphenymethyl-protected 4-imidazole carboxylic acid (trityl-ImCOOH) which is employed to functionalize poly(propylene imine) dendrimers.It may be used in the following studies:In the synthesis of lanthanide sulfate–carboxylates, [Ln(HIMC)(SO4)(H2O)] (Ln = Dy and Eu, HIMC = 4-imidazolecarboxylic acid) by in situ decarboxylation in the presence of Cu(II) ions.As an internal standard to obtain calibration curve by plotting the peak area ratios of histamine (HA) and several metabolites isolated from C3H/HeNCrj mice hair relative to ICA.In the synthesis of tetranuclear manganese carboxylate complexes possessing imidazole-based N/O chelating ligands.
일반 설명4-Imidazolecarboxylic acid (1H-imidazole-4-carboxylic acid, H2imc) is an imidazole derivative that contains an imidazole group and a carboxylate group. It has been widely utilized to generate different types of coordination polymers. The anion of 4-imidazolecarboxylic acid has been reported to stabilize binuclear hydroxo complexes of trivalent lanthanides in the pH range 7-10.
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