6-브로모퓨린

Purine, 6-bromo-

HCID 5287830CAS 767-69-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Brc1ncnc2nc[nH]c12
InChIKey: CTGFGRDVWBZYNB-UHFFFAOYSA-N
분자식: C5H3BrN4
평균 분자량: 199.01 g/mol
단동위원소 질량: 197.9541082

이름 및 식별자

우선 이름: Purine, 6-bromo-
IUPAC: 6-bromo-7H-purine
현지명: 6-브로모퓨린
영어명: 6-Bromopurine
분자식: C5H3BrN4
분자량: 199.01

이름 및 동의어

6-Bromopurine6-BROMO-7H-PURINE767-69-16-bromo-9H-purine6-Bromo-1H-purinePurine, 6-bromo-1H-Purine, 6-bromo-BB-127EEINECS 212-187-8NSC 45150DTXSID20227499RefChem:870374

이름 더 보기

6-브로모퓨린6-bromo-purin6-Bromopurine ,98%

1H-Purine, 6-bromo-(9CI)DTXCID70149990212-187-8MFCD000226486-Bromo purine6-Bromo-1H-purine; 6-Bromo-9H-purine; 6-Bromopurine; NSC 451506-Bromopurine, 97%6-Bromopurine, 98%

데이터베이스 식별자

CAS: 767-69-1
PubChem CID: 5287830
DTXSID: DTXSID20227499
EC Number: 212-187-8
Nikkaji: J193.144J

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 54.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 131

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

Melting Point>300 °C

물리화학적 성질

녹는점: 300 °C · >300 °C (lit.)
끓는 점: 240.9 · 240.9±50.0 °C(Predicted)
밀도: 2.28 · 2.28±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 7.39 · 7.39±0.20(Predicted)
색상: 페일베이지
InChI: InChI=1S/C5H3BrN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
InChIKey: CTGFGRDVWBZYNB-UHFFFAOYSA-N
SMILES: N1C2C(=NC=NC=2Br)NC=1

화학적 성질

Dark yellow crystalline 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 69 reports by companies from 5 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: UO7513000
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 3건

개요6-Bromopurine is a 6-halogenated purine nucleoside analogue. Studies have shown that 6-halogenopurine inhibits tumour growth when combined with azaserine, which may be related to the blockage of guanine nucleotide biosynthesis. The inhibitory effect of bromopurine occurs between inosine 5‘-phosphate and guanosine 5’-phosphate. 6-Bromopurine also enhances the carcinostatic activity of azaserine. In addition, 6-Bromopurine is also used as an intermediate in the synthesis of Idelalisib.

용도6-Bromopurine was used in the synthesis of 6-halopurine alkynes and corresponding triazole derivatives. 6-Bromopurine was used in the synthesis and chemical characterization of 2,3,4,5-tetrahydro-1,5-benzoxazepines-3-ol.

일반 설명6-Bromopurine enhances the carcinostatic activity of azaserine in a test system employing ascites cell forms of sarcoma 180 and Ehrlich carcinoma in vivo. 6-bromopurine nucleosides are excellent substrates for substitution reactions with N-, O-, and S-containing nucleophiles in polar solvents.