2,4-dichloro-7-(4-methylbenzenesulfonyl)-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 68357
• Molecular Formular: C13H9Cl2N3O2S
• Molecular Mass: 342.20046
• Monoisotopic Mass: 340.9792529
• SMILES: c1(nc2c(c(n1)Cl)ccn2S(=O)(=O)c1ccc(C)cc1)Cl
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1ccc2c1nc(Cl)nc2Cl
• InChI: InChI=1S/C13H9Cl2N3O2S/c1-8-2-4-9(5-3-8)21(19,20)18-7-6-10-11(14)16-13(15)17-12(10)18/h2-7H,1H3
• InChIKey: DTDGVNQSPAWHTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-7-(4-methylbenzenesulfonyl)-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 2,4-dichloro-7-(4-methylbenzenesulfonyl)pyrrolo[2,3-d]pyrimidine
• Synonyms: 2,4-Dichloro-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• CAS Number: 934524-10-4
• MDL Number: MFCD13193624
• PubChem SID: 162034088
• PubChem CID: 53486828

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6915271
• LogD (pH = 7.4): 3.6915271
• Log P: 3.6915271
• Molar Refractivity: 83.1876 cm^3
• Polarizability: 32.592587 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%