CAS 6327-98-6 3-Methyl-2-(methylthio)-4(3H)-pyrimidinone (HCID 138727)

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Basic information

CAS: 6327-98-6
Standard SMILES: CSc1nccc(=O)n1C
InChIKey: BECYBYGJEOBJGE-UHFFFAOYSA-N
Molecular formula: C6H8N2OS
Average molar mass: 156.21 g/mol
Monoisotopic mass: 156.03573388

Names & identifiers

Preferred name: 3-Methyl-2-(methylthio)-4(3H)-pyrimidinone
IUPAC: 3-methyl-2-methylsulfanylpyrimidin-4-one
English name: 2-(Methylthio)-3-methylpyrimidine-4(3H)-one
Molecular formula: C6H8N2OS
Molecular weight: 156.21

Names & synonyms

3-METHYL-2-(METHYLTHIO)-4(3H)-PYRIMIDINONERefChem:503613661-532-26327-98-63-Methyl-2-(methylthio)pyrimidin-4(3H)-one3H-4-Pyrimidinone, 3-methyl-2-methylthio-3-methyl-2-methylsulfanylpyrimidin-4-one3-methyl-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one3-methyl-2-methylsulfanyl-pyrimidin-4-oneMFCD001547682-(Methylthio)-3-methylpyrimidine-4(3H)-oneNSC44433

Show more names

Mizolastine Impurity 332-Methylthio-3-methyl-4-pyrimidone2-Methylthio-3-methyl-4(3H)-pyrimidone4(3H)-Pyrimidinone, 3-methyl-2-(methylthio)-3-methyl-2-(methylsulfanyl)-3,4-dihydropyrimidin- 4-one

2-methylthio-3-methylpyrimidin-4(3H)-oneMLS004491791SCHEMBL2863120DTXSID10212672BECYBYGJEOBJGE-UHFFFAOYSA-NNSC 44433NSC-44433AKOS023622437

Database identifiers

CAS: 6327-98-6
PubChem CID: 138727
DTXSID: DTXSID10212672
EC Number: 661-532-2
Nikkaji: J240.162B

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 58 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 210

Physicochemical properties

InChI: InChI=1S/C6H8N2OS/c1-8-5(9)3-4-7-6(8)10-2/h3-4H,1-2H3
InChIKey: BECYBYGJEOBJGE-UHFFFAOYSA-N
SMILES: C1(SC)=NC=CC(=O)N1C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 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

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H319
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P