α-클로로메틸-2-니트로-1H-이미다졸-1-에탄올

1-(3-Chloro-2-hydroxypropyl)-2-nitroimidazole

HCID 114542CAS 13551-86-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=[N+]([O-])c1nccn1CC(O)CCl
InChIKey: AANLIOPOVSJZLY-UHFFFAOYSA-N
분자식: C6H8ClN3O3
평균 분자량: 205.6 g/mol
단동위원소 질량: 205.0254188

이름 및 식별자

우선 이름: 1-(3-Chloro-2-hydroxypropyl)-2-nitroimidazole
IUPAC: 1-chloro-3-(2-nitroimidazol-1-yl)propan-2-ol
현지명: α-클로로메틸-2-니트로-1H-이미다졸-1-에탄올
영어명: α-Chloromethyl-2-nitro-1H-imidazole-1-ethanol
분자식: C6H8ClN3O3
분자량: 205.6

이름 및 동의어

13551-86-51-(3-Chloro-2-hydroxypropyl)-2-nitroimidazoleRefChem:10541441-chloro-3-(2-nitroimidazol-1-yl)propan-2-olalpha-(Chloromethyl)-2-nitroimidazole-1-ethanol1-chloro-3-(2-nitro-1H-imidazol-1-yl)propan-2-olBRN 0613157Ro-07-0269alpha-Chloromethyl-2-nitro-1H-imidazole-1-ethanolOrnidazole Impurity 621-(2-nitro-1-imidazolyl)-3-chloro-2-propanol1-Chloro-3-(2-nitro-imidazol-1-yl)-propan-2-ol

이름 더 보기

α-클로로메틸-2-니트로-1H-이미다졸-1-에탄올Ro 7-0269α-Chloromethyl-2-nitro-1H-imidazole-1-ethanolα-(Chloromethyl)-2-nitro-1H-imidazole-1-ethanol1H-Imidazole-1-ethanol, α-(chloromethyl)-2-nitro-

alpha-(chloromethyl)-2-nitro-1H-imidazole-1-ethanolImidazole-1-ethanol, alpha-(chloromethyl)-2-nitro-SCHEMBL16150791H-Imidazole-1-ethanol, alpha-(chloromethyl)-2-nitro-DTXSID70875661AANLIOPOVSJZLY-UHFFFAOYSA-N1(3-CL-2-OH PR)-2-NO2-IMIDAZOLE1-(2-Hydroxy-3-chloropropyl)-2-nitroimidazole

데이터베이스 식별자

CAS: 13551-86-5
PubChem CID: 114542
DTXSID: DTXSID70875661
Nikkaji: J964D

물성

구조 계산 물성

XLogP: -0.3
극성 표면적: 83.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 186

실험 및 물리화학적 성질

LogP0.15

물리화학적 성질

녹는점: 156 · 156-158 °C
끓는 점: 439.8 · 439.8±55.0 °C(Predicted)
밀도: 1.6 · 1.60±0.1 g/cm3(Predicted)
산도 계수 (pKa): 13.08 · 13.08±0.20(Predicted)

화학 및 산업

응용 분야 · 1건

용도1-(3-Chloro-2-hydroxypropyl)-2-nitroimidazole is an intermediate in the synthesis of 1-(2,3-Epoxypropyl)-2-nitroimidazole (B592583) which is an intermediate in the synthesis of Pimonidazole-d10 (P447814). Isotope labelled Pimonidazole (P447813) is an effective and nontoxic hypoxia detection reagent. Pimonidazole forms adducts with thiol groups in proteins, peptides and amino acids. It abels hypoxic tumor cells in vivo. Also labels hypoxic mesenchymal stem cells in mouse bone marrow.