이미다졸-1-일-아세트산

Imidazole-1-acetic acid

HCID 656129

기본 정보

CAS: 22884-10-2
표준 SMILES: O=C(O)Cn1ccnc1
InChIKey: QAFBDRSXXHEXGB-UHFFFAOYSA-N
분자식: C5H6N2O2
평균 분자량: 126.11 g/mol
단동위원소 질량: 126.04292743

개요

Imidazol-1-ylacetic acid is an imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by an imidazol-1-yl group. It has a role as a metabolite. It is functionally related to an acetic acid.

이름 및 식별자

우선 이름: Imidazole-1-acetic acid
IUPAC: 2-imidazol-1-ylacetic acid
현지명: 이미다졸-1-일-아세트산
영어명: Imidazol-1-yl-acetic acid
분자식: C5H6N2O2
분자량: 126.11

이름 및 동의어

22884-10-22-(1H-Imidazol-1-Yl)Acetic Acid1H-imidazole-1-acetic acid1H-imidazol-1-ylacetic acidImidazole-1-acetic acidimidazol-1-ylacetic acid1-Imidazoleacetic Acid2-(imidazol-1-yl)acetic acidWHC1J1G932CHEBI:70801DTXSID20177425RefChem:790727

이름 더 보기

이미다졸-1-일-아세트산IMidazole-1-yl-acetic acid1H-Imidazole-1-aceticZoledronic Acid EP Impurity D(1-ImidazoLAKOS MSC-0001VITAS-BB TBB000646

DTXCID8099916607-175-8Imidazol-1-yl-acetic acid2-imidazol-1-ylacetic acid2-(1-Imidazolyl)acetic AcidMFCD017218001-Imidazolylacetic acid2-(N-Imidazolyl)acetic Acid

데이터베이스 식별자

CAS: 22884-10-2
PubChem CID: 656129
DTXSID: DTXSID20177425
ChEMBL: CHEMBL297390
ChEBI: CHEBI:70801
UNII: WHC1J1G932
EC Number: 607-175-8
Nikkaji: J2.360.406J

물성

구조 계산 물성

XLogP: -0.3
극성 표면적: 55.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 9
형식 전하: 0
복잡도: 116

실험 및 물리화학적 성질

Melting Point268 - 269 °C

Physical DescriptionSolid

물리화학적 성질

녹는점: 258 °C · 258 °C
끓는 점: 392.1 · 392.1±25.0 °C(Predicted)
밀도: 1.33 · 1.33±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 물(약간 용해됨)
산도 계수 (pKa): 3.37 · 3.37±0.10(Predicted)
물리적 상태: 고체
색상: 흰색에서 옅은 베이지까지
InChI: InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)
InChIKey: QAFBDRSXXHEXGB-UHFFFAOYSA-N
SMILES: C1N(CC(O)=O)C=CN=1

화학적 성질

Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 2.2% (1 of 46) of reports.

Danger

H315 (91.3%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 46 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.