2-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 63226
• Molecular Formular: C6H3ClIN3
• Molecular Mass: 279.46559
• Monoisotopic Mass: 278.90602279
• SMILES: c12nc(Cl)ncc1c(I)c[nH]2
• Canonical SMILES: Clc1ncc2c(n1)[nH]cc2I
• InChI: InChI=1S/C6H3ClIN3/c7-6-10-1-3-4(8)2-9-5(3)11-6/h1-2H,(H,9,10,11)
• InChIKey: CPGBAXNIILKLJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 2-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 2-Chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• CAS Number: 1060815-90-8
• MDL Number: MFCD13189363
• PubChem SID: 162028965
• PubChem CID: 52911245

CALCULATED PROPERTIES

• Acid pKa: 12.801635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3449702
• LogD (pH = 7.4): 2.3533447
• Log P: 2.3534544
• Molar Refractivity: 52.6225 cm^3
• Polarizability: 20.423904 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: >95%; 95+%