7-(benzenesulfonyl)-4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 67760
• Molecular Formular: C13H10ClN3O2S
• Molecular Mass: 307.7554
• Monoisotopic Mass: 307.01822526
• SMILES: c1nc2c(c(n1)Cl)cc(n2S(=O)(=O)c1ccccc1)C
• Canonical SMILES: Clc1ncnc2c1cc(n2S(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C13H10ClN3O2S/c1-9-7-11-12(14)15-8-16-13(11)17(9)20(18,19)10-5-3-2-4-6-10/h2-8H,1H3
• InChIKey: QSIDTDGOKALJNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(benzenesulfonyl)-4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 7-(benzenesulfonyl)-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine
• Synonyms: 7-Benzenesulfonyl-4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• CAS Number: 252723-16-3
• MDL Number: MFCD12407798
• PubChem SID: 162033495
• PubChem CID: 22484498

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4633257
• LogD (pH = 7.4): 2.4690433
• Log P: 2.4691167
• Molar Refractivity: 77.7975 cm^3
• Polarizability: 30.543512 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+%