3-BROMO-4-CHLORO-1H-PYRAZOLO[3,4-D]피리미딘

3-Bromo-4-chloro-1H-pyrazolo[3,4-d]pyrimidine

HCID 178478394

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 90914-41-3
표준 SMILES: Clc1ncnc2[nH]nc(Br)c12
InChIKey: MDFHFCAMBZNSLV-UHFFFAOYSA-N
분자식: C5H2BrClN4
평균 분자량: 233.45 g/mol
단동위원소 질량: 231.91514

이름 및 식별자

우선 이름: 3-Bromo-4-chloro-1H-pyrazolo[3,4-d]pyrimidine
IUPAC: 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine
현지명: 3-BROMO-4-CHLORO-1H-PYRAZOLO[3,4-D]피리미딘
영어명: 3-BROMO-4-CHLORO-1H-PYRAZOLO[3,4-D]PYRIMIDINE
분자식: C5H2BrClN4
분자량: 233.45

이름 및 동의어

3-Bromo-4-chloro-1H-pyrazolo[3,4-d]pyrimidineDTXSID403211053-Bromo-4-chloro-1H-pyrazolo(3,4-d)pyrimidineRefChem:498602DTXCID60272226692-620-990914-41-33-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidineMFCD082761651H-PYRAZOLO[3,4-D]PYRIMIDINE, 3-BROMO-4-CHLORO-NSC370382SCHEMBL473315

이름 더 보기

3-BROMO-4-CHLORO-1H-PYRAZOLO[3,4-D]피리미딘3-broMo-4-chloropyrazolopyriMidine3-BROMO-4-CHLORO-1H-PYRAZOLO[3,4-D]PYRIMIDINE ISO 9001：2015 REACH

SCHEMBL6431494MDFHFCAMBZNSLV-UHFFFAOYSA-NAC-954SC1531AKOS015851123CS-W003500MF-0733NSC-370382

데이터베이스 식별자

CAS: 90914-41-3
PubChem CID: 340228

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 54.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 157

물리화학적 성질

끓는 점: 270.3 · 270.3±50.0 °C(Predicted)
밀도: 2.41 · 2.41±0.1 g/cm3(Predicted)
저장 조건: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
산도 계수 (pKa): 8.36 · 8.36±0.20(Predicted)
InChI: InChI=1S/C5H2BrClN4/c6-3-2-4(7)8-1-9-5(2)11-10-3/h1H,(H,8,9,10,11)
InChIKey: MDFHFCAMBZNSLV-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=C2C(Br)=NNC2=N1

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (33.3%)；Acute Tox. 4 (66.7%)；Acute Tox. 4 (33.3%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2 (66.7%)；Acute Tox. 4 (33.3%)；STOT SE 3 (66.7%)