4,5-이미다졸디카르복시산

1H-Imidazole-4,5-dicarboxylic acid

HCID 68442CAS 570-22-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1nc[nH]c1C(=O)O
InChIKey: ZEVWQFWTGHFIDH-UHFFFAOYSA-N
분자식: C5H4N2O4
평균 분자량: 156.1 g/mol
단동위원소 질량: 156.01710661

이름 및 식별자

우선 이름: 1H-Imidazole-4,5-dicarboxylic acid
IUPAC: 1H-imidazole-4,5-dicarboxylic acid
현지명: 4,5-이미다졸디카르복시산
영어명: 4,5-Imidazoledicarboxylic acid
분자식: C5H4N2O4
분자량: 156.1

이름 및 동의어

1H-Imidazole-4,5-dicarboxylic acidImidazole-4,5-dicarboxylic acidGlyoxalinedicarboxylic acid4,5-Imidazoledicarboxylate4,5-DicarboxyimidazoleGlycoxalinedicarboxylic acidNSC 9236alpha,beta-Imidazoledicarboxylic acidEINECS 209-327-5BRN 0147774alpha-beta-Imidazolecarboxylic acidDP9E7PEL2M

이름 더 보기

4,5-이미다졸디카르복시산이미다졸-4,5-다이카복실산4,5-이미다졸디카르복실산edicarboxyLAKOS AUF20714,5-ImidazoLAKOS BBS-00002898IFLAB-BB F1918-0019RARECHEM AL BO 11024,5-Dicarboxymidazole

DTXSID6060349AI3-52411NSC-9236.alpha.,.beta.-Imidazoledicarboxylic acid4,5-imidazole dicarboxylic acid5-25-05-00344 (Beilstein Handbook Reference)4,5DicarboxyimidazoleRefChem:79793

데이터베이스 식별자

CAS: 570-22-9
PubChem CID: 68442
DTXSID: DTXSID6060349
UNII: DP9E7PEL2M
EC Number: 209-327-5
Nikkaji: J6.533A

물성

구조 계산 물성

XLogP: -0.2
극성 표면적: 103 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 193

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Imidazoles

Physical DescriptionOff-white powder; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 280 · 280-285 °C (dec.) (lit.)
끓는 점: 280.29 °C · 280.29°C (rough estimate)
밀도: 1 · 1,749 g/cm3
굴절률: 1.48 · 1.4800 (estimate)
저장 조건: 30 °C · Store below +30°C.
용해도: 0.5 g/L · 0.5g/L
산도 계수 (pKa): 3.59 · 3.59±0.10(Predicted)
물리적 상태: 미세 결정성 분말
색상: 연한 노란색에서 황갈색
수소이온지수(pH): 3.7 · 3.7 (0.5g/l, H2O, 20℃)
수용성: 0.5 g/L · 0.5g/L(20℃)
BRN: 147774 · 147774
InChI: 1S/C5H4N2O4/c8-4(9)2-3(5(10)11)7-1-6-2/h1H,(H,6,7)(H,8,9)(H,10,11)
InChIKey: ZEVWQFWTGHFIDH-UHFFFAOYSA-N
SMILES: OC(=O)c1nc[nH]c1C(O)=O
NIST: 4 · 4,5-Imidazole dicarboxylic acid(570-22-9)
EPA: 1 H-Imidazole-4,5-dicarboxylic · 1H-Imidazole-4,5-dicarboxylic acid (570-22-9)

화학적 성질

light yellow to yellow-brown fine cryst. powder

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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: 1H-Imidazole-4,5-dicarboxylic acid

1H-Imidazole-4,5-dicarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Imidazole.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: NI4760000
HS 번호: 29332990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
자연 발화 온도: 430°C
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information1H-Imidazole-4,5-dicarboxylic acid: ACTIVE

응용 분야

용도4,5-Imidazoledicarboxylic acid is an imidazole used for research purposes.

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

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