4,6-디클로로-1-메틸-1H-피라졸로[3,4-d]피리미딘

4,6-dichloro-1-methyl-1H-pyrazolo(3,4-d)pyrimidine

HCID 222247CAS 98141-42-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cn1ncc2c(Cl)nc(Cl)nc21
InChIKey: TYMWHTJGWKSXRY-UHFFFAOYSA-N
분자식: C6H4Cl2N4
평균 분자량: 203.03 g/mol
단동위원소 질량: 201.9813015

이름 및 식별자

우선 이름: 4,6-dichloro-1-methyl-1H-pyrazolo(3,4-d)pyrimidine
IUPAC: 4,6-dichloro-1-methylpyrazolo[5,4-d]pyrimidine
현지명: 4,6-디클로로-1-메틸-1H-피라졸로[3,4-d]피리미딘
영어명: 4,6-dichloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine
분자식: C6H4Cl2N4
분자량: 203.03

이름 및 동의어

4,6-dichloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine98141-42-5DTXSID702785174,6-dichloro-1-methyl-1H-pyrazolo(3,4-d)pyrimidineRefChem:285765DTXCID20229675689-847-04,6-dichloro-1-methylpyrazolo[3,4-d]pyrimidineMFCD097502131H-PYRAZOLO[3,4-D]PYRIMIDINE, 4,6-DICHLORO-1-METHYL-NSC7866SCHEMBL55774

이름 더 보기

4,6-디클로로-1-메틸-1H-피라졸로[3,4-d]피리미딘4,6-Dichloro-1-Methyl-1H-...4,6-Dichloro-1-methyl-pyrazolo3,4-dpyrimidine4,6-Dichloro-1-methyl-pyrazolo[3,4-d]pyrimidine 95%

4,6-dichloro-1-methyl-pyrazolo[3,4-d]pyrimidineTYMWHTJGWKSXRY-UHFFFAOYSA-NNSC-7866AKOS015830629PB23666PS-4744BL001027BP-11258

데이터베이스 식별자

CAS: 98141-42-5
PubChem CID: 222247
DTXSID: DTXSID70278517
EC Number: 689-847-0
Nikkaji: J341.002A

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 43.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 179

물리화학적 성질

끓는 점: 284 ℃ · 284℃
밀도: 1.76 · 1.76
인화점: 125 ℃ · 125℃
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): -0.19 · -0.19±0.10(Predicted)
InChI: InChI=1S/C6H4Cl2N4/c1-12-5-3(2-9-12)4(7)10-6(8)11-5/h2H,1H3
InChIKey: TYMWHTJGWKSXRY-UHFFFAOYSA-N
SMILES: C1(Cl)=NC(Cl)=C2C=NN(C)C2=N1

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (25%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (25%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 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 (50%)；Acute Tox. 4 (25%)；Acute Tox. 3 (25%)；Skin Irrit. 2 (75%)；Eye Irrit. 2A (75%)；Acute Tox. 3 (25%)；STOT SE 3 (75%)