methyl 2-(methylsulfanyl)pyrimidine-5-carboxylate

• ChemBase ID: 53767
• Molecular Formular: C7H8N2O2S
• Molecular Mass: 184.21562
• Monoisotopic Mass: 184.03064851
• SMILES: c1(C(=O)OC)cnc(nc1)SC
• Canonical SMILES: COC(=O)c1cnc(nc1)SC
• InChI: InChI=1S/C7H8N2O2S/c1-11-6(10)5-3-8-7(12-2)9-4-5/h3-4H,1-2H3
• InChIKey: PSYRMEZGAWNWHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(methylsulfanyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 2-(methylsulfanyl)pyrimidine-5-carboxylate
• Synonyms: Methyl 2-(methylsulfanyl)pyrimidine-5-carboxylate; methyl 2-(methylthio)pyrimidine-5-carboxylate; Methyl 2-(methylsulphanyl)pyrimidine-5-carboxylate; Methyl 2-(methylthio)pyrimidine-5-carboxylate 97%

Database IDs

• CAS Number: 38275-41-1
• MDL Number: MFCD00194932
• PubChem SID: 162058530
• PubChem CID: 11194721

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3602142
• LogD (pH = 7.4): 1.3602155
• Log P: 1.3602155
• Molar Refractivity: 47.4525 cm^3
• Polarizability: 17.928461 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96 °C; 94-96°C; 96-97°C

Safety Information

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

Product Information

• Purity: >95%; 97%; 98%