4,6-Dichloro-2-(methylthio)-5-nitropyrimidine

HCID 11345458CAS 1979-96-0

기본 정보

표준 SMILES: CSc1nc(Cl)c([N+](=O)[O-])c(Cl)n1
InChIKey: GHAWBARMICSLQS-UHFFFAOYSA-N
분자식: C5H3Cl2N3O2S
평균 분자량: 240.07 g/mol
단동위원소 질량: 238.9323027

이름 및 식별자

우선 이름: 4,6-Dichloro-2-(methylthio)-5-nitropyrimidine
IUPAC: 4,6-dichloro-2-methylsulfanyl-5-nitropyrimidine
영어명: 4,6-Dichloro-2-Methylsulfanyl-5-nitro-pyriMidine
분자식: C5H3Cl2N3O2S
분자량: 240.07

이름 및 동의어

1979-96-04,6-Dichloro-2-(methylthio)-5-nitropyrimidineDTXSID60463051RefChem:285777DTXCID20413870816-777-14,6-dichloro-2-methylsulfanyl-5-nitro-pyrimidine4,6-dichloro-2-(methylsulfanyl)-5-nitropyrimidinePyrimidine, 4,6-dichloro-2-(methylthio)-5-nitro-4,6-dichloro-2-methylsulfanyl-5-nitropyrimidineMFCD023232084,6-dichloro-2-(methylthio)-5-nitro-pyrimidine

이름 더 보기

2-Methylthio-4,6-dichloro-5-nitro-pyriMidine4,6-Dichloro-2-(methylthio)-5-nitropyrimidine 98%4,6-Dichloro-2-Methylsulfanyl-5-nitro-pyriMidine-34,6-Dichloro-2-Methylsulfanyl-5-nitro-pyriMidine ISO 9001：2015 REACH

4,6-dichloro-2-methylthio-5-nitropyrimidine2-methylthio-4,6-Dichloro-5-nitropyrimidineSCHEMBL1760875GHAWBARMICSLQS-UHFFFAOYSA-NSBB099199AKOS015851211CS-W005709GS-5792

데이터베이스 식별자

CAS: 1979-96-0
PubChem CID: 11345458
DTXSID: DTXSID60463051
EC Number: 816-777-1
Nikkaji: J1.819.092C

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 96.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 191

물리화학적 성질

녹는점: 61 °C · 61 °C
끓는 점: 360.4 · 360.4±37.0 °C(Predicted)
밀도: 1.7 · 1.70±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): -8.04 · -8.04±0.39(Predicted)
InChI: InChI=1S/C5H3Cl2N3O2S/c1-13-5-8-3(6)2(10(11)12)4(7)9-5/h1H3
InChIKey: GHAWBARMICSLQS-UHFFFAOYSA-N
SMILES: C1(SC)=NC(Cl)=C([N+]([O-])=O)C(Cl)=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

HS 번호: 2933599590

화학 및 산업

응용 분야 · 1건

용도4,6-Dichloro-2-(methylthio)-5-nitro-pyrimidine is a useful synthetic intermediate. It is used to prepare Cathepsin K inhibition SAR. It is also used to synthesize GS39783 (G797150) which is an allosteric positive modulator of GABAB receptors.