CAS 81560-06-7 5-Bromo-3-methyl-2-(methylthio)pyrimidin-4(3H)-one (HCID 3264666)

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Basic information

CAS: 81560-06-7
Standard SMILES: CSc1ncc(Br)c(=O)n1C
InChIKey: RQCGQRXVWJCBGM-UHFFFAOYSA-N
Molecular formula: C6H7BrN2OS
Average molar mass: 235.1 g/mol

Names & identifiers

Preferred name: 5-Bromo-3-methyl-2-(methylthio)pyrimidin-4(3H)-one
IUPAC: 5-bromo-3-methyl-2-methylsulfanylpyrimidin-4-one
English name: 5-bromo-3-methyl-2-(methylthio)pyrimidin-4(3H)-one
Molecular formula: C6H7BrN2OS
Molecular weight: 235.1

Names & synonyms

5-Bromo-3-methyl-2-(methylthio)pyrimidin-4(3H)-one81560-06-7MFCD009943555-bromo-3-methyl-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one4(3H)-Pyrimidinone, 5-bromo-3-methyl-2-(methylthio)-5-bromo-3-methyl-2-methylsulfanylpyrimidin-4-one5-bromo-3-methyl-2-methylsulfanyl-pyrimidin-4-oneSCHEMBL2070835RQCGQRXVWJCBGM-UHFFFAOYSA-NAS-94242SY333796DB-317475

Show more names

5-Bromo-3-methyl-2-(methylsulfanyl)pyrimidin-4(3H)-one

CS-0134631E81660F6187745-bromo-3-methyl-2-methylthio-4(3H)-pyrimidinone

Database identifiers

CAS: 81560-06-7
PubChem CID: 3264666
EC Number: 185-382-8

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 58 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 249

Physicochemical properties

Boiling point: 280.2 · 280.2±50.0 °C(Predicted)
Density: 1.69 · 1.69±0.1 g/cm3(Predicted)
pka: -0.27 · -0.27±0.70(Predicted)
InChI: InChI=1S/C6H7BrN2OS/c1-9-5(10)4(7)3-8-6(9)11-2/h3H,1-2H3
InChIKey: RQCGQRXVWJCBGM-UHFFFAOYSA-N
SMILES: C1(SC)=NC=C(Br)C(=O)N1C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.