1-(3,4-dichlorophenyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]ethan-1-one

• ChemBase ID: 41957
• Molecular Formular: C13H10Cl2N2OS
• Molecular Mass: 313.2023
• Monoisotopic Mass: 311.98908931
• SMILES: c1(nc(CC(=O)c2cc(c(cc2)Cl)Cl)ccn1)SC
• Canonical SMILES: CSc1nccc(n1)CC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H10Cl2N2OS/c1-19-13-16-5-4-9(17-13)7-12(18)8-2-3-10(14)11(15)6-8/h2-6H,7H2,1H3
• InChIKey: HNFCWKONSIUEOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]ethanone
• Synonyms: 1-(3,4-Dichlorophenyl)-2-[2-(methylsulfanyl)-4-pyrimidinyl]-1-ethanone

Database IDs

• MDL Number: MFCD09027088
• PubChem SID: 162046720
• PubChem CID: 18526267

CALCULATED PROPERTIES

• Acid pKa: 10.046175
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.34264
• LogD (pH = 7.4): 4.341684
• Log P: 4.3426657
• Molar Refractivity: 79.7895 cm^3
• Polarizability: 30.592163 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 136 °C; 135-136°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%