methyl 4-methyl-2-(methylsulfanyl)pyrimidine-5-carboxylate

• ChemBase ID: 41125
• Molecular Formular: C8H10N2O2S
• Molecular Mass: 198.2422
• Monoisotopic Mass: 198.04629857
• SMILES: c1(c(nc(nc1)SC)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(nc1C)SC
• InChI: InChI=1S/C8H10N2O2S/c1-5-6(7(11)12-2)4-9-8(10-5)13-3/h4H,1-3H3
• InChIKey: OHLGXWUCKHXDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methyl-2-(methylsulfanyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 4-methyl-2-(methylsulfanyl)pyrimidine-5-carboxylate
• Synonyms: Methyl 4-methyl-2-(methylsulfanyl)-5-pyrimidinecarboxylate; Methyl 4-methyl-2-(methylthio)pyrimidine-5-carboxylate

Database IDs

• CAS Number: 166392-24-1
• MDL Number: MFCD04125151
• PubChem SID: 162045888
• PubChem CID: 3343807

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4915633
• LogD (pH = 7.4): 1.4915855
• Log P: 1.4915857
• Molar Refractivity: 52.044 cm^3
• Polarizability: 19.68397 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61 °C; 59-61°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%