Basic information
- CAS
1979-96-0- Standard SMILES
CSc1nc(Cl)c([N+](=O)[O-])c(Cl)n1- InChIKey
GHAWBARMICSLQS-UHFFFAOYSA-N- Molecular formula
- C5H3Cl2N3O2S
- Average molar mass
- 240.07 g/mol
- Monoisotopic mass
- 238.9323027
Names & identifiers
- Preferred name
- 4,6-Dichloro-2-(methylthio)-5-nitropyrimidine
- IUPAC
- 4,6-dichloro-2-methylsulfanyl-5-nitropyrimidine
- English name
- 4,6-Dichloro-2-Methylsulfanyl-5-nitro-pyriMidine
- Molecular formula
- C5H3Cl2N3O2S
- Molecular weight
- 240.07
Names & synonyms
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
Show more names
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
Database identifiers
- CAS
1979-96-0- PubChem CID
- 11345458
- DTXSID
DTXSID60463051- EC Number
- 816-777-1
- Nikkaji
- J1.819.092C
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 96.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 191
Physicochemical properties
- Melting point
- 61 °C · 61 °C
- Boiling point
- 360.4 · 360.4±37.0 °C(Predicted)
- Density
- 1.7 · 1.70±0.1 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- -8.04 · -8.04±0.39(Predicted)
- Appearance
- White to light yellow Solid
- 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
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H302-H335
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- HS Code
- 2933599590 · 2933599590
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2933599590
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H302-H335
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
Uses4,6-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.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers65 total
陕西凯尔凯医药科技有限公司029-2148545164 17392779578 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海凌凯科技股份有限公司58950110 13124863828 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Aladdin Scientific[email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
南京圣亿来化工有限公司19951936396 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
上海珂华生物科技有限公司021-60455363 18019463053 · [email protected]
Shanghai Hanhong Scientific Co., Ltd.+undefined17612118332 · [email protected]
河南赢创生物科技有限公司15672878902 · [email protected]
凯诺医药技术有限公司+86-18921203887 · [email protected]
KARMEL TECHNOLOGY (HK) CO.,LIMITED+8618795957998 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
湖南华腾制药有限公司400-8592883 · [email protected]
上海安米克化学品有限公司微信 17321281695 18019252918 · [email protected]
上海寰川实业有限公司021-61478794 · [email protected]
灌南县源茂化工贸易有限公司13260807071 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
南京益冉生物医药科技有限公司13770809694 · [email protected]
成都赛诺宁科技有限公司28-87999436 02887999436 · [email protected]
上海博熠生物医药科技有限公司021-021-54331997 18321536537 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
南京药石科技股份有限公司4000255188 · [email protected]
兰州安杰利生物化学科技有限公司0931-8235634 13321316780
上海源叶生物科技有限公司13636370518 · [email protected]
河南安基化工科技有限公司17836913271
上海特伯化学科技有限公司021-58170097 · [email protected]
杭州摩库生物医药科技有限公司400-711-5280 86-571-81025280 · [email protected]
河南威梯希化工科技有限公司0371-53732842 13383863444 · [email protected]
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 400821072 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
北京迈瑞达科技有限公司010-82387566 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
盐城合瑞恩科技有限公司015162260526; 15162260526
南京阿斯法姆医药科技有限公司02558867862; 18751812725 · [email protected]
深圳利斯康医药科技有限公司+86-755-89396905 +86-15013857715 · [email protected]
济南睿思医药技术有限公司0531-0531-69900633 19963472814 · [email protected]
爆牛贸易重庆有限公司+86-023-6139-8061 +86-86-13650506873 · [email protected]
安徽敬同药业股份有限公司13675155016 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
Related reactions
27 records
Compound notes
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