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

• ChemBase ID: 54528
• Molecular Formular: C15H13N3O4S
• Molecular Mass: 331.34642
• Monoisotopic Mass: 331.06267691
• SMILES: n1cnc2c(c1C(=O)OC)ccn2S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: COC(=O)c1ncnc2c1ccn2S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H13N3O4S/c1-10-3-5-11(6-4-10)23(20,21)18-8-7-12-13(15(19)22-2)16-9-17-14(12)18/h3-9H,1-2H3
• InChIKey: NENJLLIGIYJWLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-(4-methylbenzenesulfonyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 7-(4-methylbenzenesulfonyl)pyrrolo[2,3-d]pyrimidine-4-carboxylate
• Synonyms: Methyl 7-tosyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate; Methyl 7-tosyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate

Database IDs

• CAS Number: 1261365-63-2
• MDL Number: MFCD18374093
• PubChem SID: 162059291
• PubChem CID: 50989110

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0938063
• LogD (pH = 7.4): 2.147354
• Log P: 2.1480823
• Molar Refractivity: 83.4762 cm^3
• Polarizability: 33.0527 Å^3
• Polar Surface Area: 91.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C15H13N3O4S

DETAILS

Sigma Aldrich - ADE000078

Other Notes
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