5-bromo-4,6-dichloro-2-(methanesulfonylmethyl)pyrimidine

• ChemBase ID: 244822
• Molecular Formular: C6H5BrCl2N2O2S
• Molecular Mass: 319.9911
• Monoisotopic Mass: 317.86321577
• SMILES: n1c(nc(c(c1Cl)Br)Cl)CS(=O)(=O)C
• Canonical SMILES: Clc1nc(nc(c1Br)Cl)CS(=O)(=O)C
• InChI: InChI=1S/C6H5BrCl2N2O2S/c1-14(12,13)2-3-10-5(8)4(7)6(9)11-3/h2H2,1H3
• InChIKey: AVJGLOMZKILPBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4,6-dichloro-2-(methanesulfonylmethyl)pyrimidine
• IUPAC Traditional name: 5-bromo-4,6-dichloro-2-(methanesulfonylmethyl)pyrimidine
• Synonyms: 5-bromo-4,6-dichloro-2-(methanesulfonylmethyl)pyrimidine

Database IDs

• MDL Number: MFCD21743268
• PubChem SID: 164300732
• PubChem CID: 66317031

CALCULATED PROPERTIES

• Acid pKa: 15.972892
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.930921
• LogD (pH = 7.4): 1.930921
• Log P: 1.930921
• Molar Refractivity: 60.4266 cm^3
• Polarizability: 23.620146 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): -0.119

Product Information

• Purity: 95%