7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 54894
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: c1ncc2c(n1)[nH]cc2
• Canonical SMILES: c1ncc2c(n1)[nH]cc2
• InChI: InChI=1S/C6H5N3/c1-2-8-6-5(1)3-7-4-9-6/h1-4H,(H,7,8,9)
• InChIKey: JJTNLWSCFYERCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 7H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 7H-Pyrrolo[2,3-d]pyrimidine; 7H-Pyrrolo[2,3-d]pyrimidine

Database IDs

• CAS Number: 271-70-5
• MDL Number: MFCD08234403
• PubChem SID: 162059657
• PubChem CID: 261591

CALCULATED PROPERTIES

• Acid pKa: 14.391003
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2550768
• LogD (pH = 7.4): 0.48492962
• Log P: 0.5159595
• Molar Refractivity: 33.7614 cm^3
• Polarizability: 13.084367 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >96%; 96%
• Empirical Formula (Hill Notation): C6H5N3

DETAILS

Sigma Aldrich - ADE000073

Other Notes
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