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

• ChemBase ID: 289369
• Molecular Formular: C7H5ClIN3
• Molecular Mass: 293.49217
• Monoisotopic Mass: 292.92167286
• SMILES: Cc1nc(Cl)c2c([nH]cc2I)n1
• Canonical SMILES: Cc1nc(Cl)c2c(n1)[nH]cc2I
• InChI: InChI=1S/C7H5ClIN3/c1-3-11-6(8)5-4(9)2-10-7(5)12-3/h2H,1H3,(H,10,11,12)
• InChIKey: PLKRSMDMXVKCAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-iodo-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-5-iodo-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 4-Chloro-5-iodo-2-methyl-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• CAS Number: 1060815-92-0
• PubChem SID: 180674900
• PubChem CID: 66570709

CALCULATED PROPERTIES

• Acid pKa: 11.939093
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.771383
• LogD (pH = 7.4): 2.771393
• Log P: 2.7714052
• Molar Refractivity: 57.6144 cm^3
• Polarizability: 22.102783 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%