4-chloro-5-methoxy-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 41346
• Molecular Formular: C6H7ClN2OS
• Molecular Mass: 190.65058
• Monoisotopic Mass: 189.99676153
• SMILES: n1c(c(cnc1SC)OC)Cl
• Canonical SMILES: COc1cnc(nc1Cl)SC
• InChI: InChI=1S/C6H7ClN2OS/c1-10-4-3-8-6(11-2)9-5(4)7/h3H,1-2H3
• InChIKey: SWERHXRSRVRUFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methoxy-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 4-chloro-5-methoxy-2-(methylsulfanyl)pyrimidine
• Synonyms: 4-Chloro-5-methoxy-2-(methylsulfanyl)pyrimidine

Database IDs

• CAS Number: 87026-45-7
• MDL Number: MFCD00223689
• PubChem SID: 162046109
• PubChem CID: 243511

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.023251
• LogD (pH = 7.4): 2.0232887
• Log P: 2.0232892
• Molar Refractivity: 47.7565 cm^3
• Polarizability: 17.994455 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 77 °C; 73-77°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%