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4,6-Dichloro-2-Methylsulfanyl-5-nitro-pyriMidine

4,6-Dichloro-2-Methylsulfanyl-5-nitro-pyriMidine structure

CAS No:
1979-96-0
Formula:
C5H3Cl2N3O2S
Chemical Name:
4,6-Dichloro-2-Methylsulfanyl-5-nitro-pyriMidine
Synonyms:
4,6-Dichloro-2-Methylsulfanyl-5-nitro-pyriMidine;4,6-Dichloro-2-(Methylthio)-5-nitropyriMidine;2-Methylthio-4,6-dichloro-5-nitro-pyriMidine;4,6-Dichloro-2-Methylsulfanyl-5-nitro-pyriMidine-3
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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4,6-Dichloro-2-Methylsulfanyl-5-nitro-pyriMidine Basic Attributes

Molecular Weight：

240.06722

Exact Mass：

238.932297

DSSTox ID：

DTXSID60463051

HScode：

2933599090

Characteristics

PSA：

96.9

XLogP3：

2.8

Density：

1.70±0.1 g/cm3(Predicted)

Melting Point：

61 °C

Boiling Point：

360.4±37.0 °C(Predicted)

Flash Point：

171.8±26.5 °C

Refractive Index：

1.641

Vapor Pressure：

4.61E-05mmHg at 25°C

Safety Information

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

4,6-Dichloro-2-Methylsulfanyl-5-nitro-pyriMidine Use and Manufacturing

Step 2: A mixture 4, 6-Dihydroxy-2-methylthio-5-nitropyrimidine (9.30 g, 45.81 mmol), phosphorus oxychloride (40 mL) and diethylaniline (12 mL) were refluxed for 1 hr. After partial evaporation the liquid was poured onto ice to give a brown solid which was filtered and washed with water. The solid was dried under vacuo to give 4, 6-Dichloro-2-methylthio-5-nitropyrimidine (10.5 g, 95percent) as a brown solid. LRMS for CStep B: Intermediate 2: 4, 6-Dichloro-2-methylsulfanyl-pyrimidin-5-ylamine N, N-Diethylaniline (3.3 mL) was added dropwise to a stirred mixture of 2-methylsulfanyl-5-nitro-pyrimidine-4, 6-diol (3.4 g, 17 mmol) and phosphoryl chloride (15 mL) at rt. After 15 min, the reaction mixture was heated to 105° C. for 1 h. The cooled reaction mixture was poured onto ice (100 g) and then extracted with EtN, N-dimethylaniline (76.7 mL, 0.61 mol) was added drop wise to POCIMethod VI: 4, 6-Dichloro-2-methylthio-5-nitropyrimidine: A 500 mL round bottom flask was charged with POCl4, 6-dichloro-2-methylthio-5-nitropyrimidine Yield: 95.3% Melting point: 59.4-60.0 C. IR(KBr) nu cm-1: 1537, 1500, 1292, 1238, 872, 845, 831 NMR(90 MHz, DMSO-d6) delta ppm: 2.61(3H, s)

Computed Properties

Molecular Weight:240.07
XLogP3:2.8
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:1
Exact Mass:238.9323029
Monoisotopic Mass:238.9323029
Topological Polar Surface Area:96.9
Heavy Atom Count:13
Complexity:191
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Trader Supplier of 1,9-DIAMINONONANE,3-BUTYLPYRIDINE,1,3,5-Tris(trifluoromethyl)benzene,3-N-PROPYLPHENOL,Meclofenamic acid,4-Pentyloxyphenol,GERANIC ACID,gidazepam,2-(4-ethylbenzoyl)benzoic acid,METHYL 3-OXOTETRADECANOATE,1,5-DIMETHYL-2-PYRROLIDINONE,Tetradecanoic acid,3-[(1-oxotetradecyl)oxy]-,(R)-,1-OCTANESULFONYL CHLORIDE,3-Hydroxy Myristic Acid Methyl Ester

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CAS No.: 1979-96-0

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Guide of 4,6-Dichloro-2-Methylsulfanyl-5-nitro-pyriMidine

Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
Latest News
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4,6-Dichloro-2-Methylsulfanyl-5-nitro-pyriMidine

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