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

• ChemBase ID: 53722
• Molecular Formular: C13H10ClN3O2S
• Molecular Mass: 307.7554
• Monoisotopic Mass: 307.01822526
• SMILES: n1(S(=O)(=O)c2ccc(cc2)C)c2c(cc1)c(ncn2)Cl
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1ccc2c1ncnc2Cl
• InChI: InChI=1S/C13H10ClN3O2S/c1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17/h2-8H,1H3
• InChIKey: BTOJSYRZQZOMOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7-(4-methylbenzenesulfonyl)-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-7-(4-methylbenzenesulfonyl)pyrrolo[2,3-d]pyrimidine
• Synonyms: 4-Chloro-7-[(4-methylbenzene)sulfonyl]-7H-pyrrolo[2,3-d]pyrimidine; 4-Chloro-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine; 4-Chloro-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• CAS Number: 479633-63-1
• MDL Number: MFCD09907939
• PubChem SID: 162058485
• PubChem CID: 44228967

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7764335
• LogD (pH = 7.4): 2.7828937
• Log P: 2.7829769
• Molar Refractivity: 77.689 cm^3
• Polarizability: 30.545967 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147 °C; 145-147°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%
• Empirical Formula (Hill Notation): C13H10ClN3O2S

DETAILS

Sigma Aldrich - ADE000077

Other Notes
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