5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-amine

• ChemBase ID: 291714
• Molecular Formular: C6H5IN4
• Molecular Mass: 260.03517
• Monoisotopic Mass: 259.95589418
• SMILES: Nc1ncc2c([nH]cc2I)n1
• Canonical SMILES: Nc1ncc2c(n1)[nH]cc2I
• InChI: InChI=1S/C6H5IN4/c7-4-2-9-5-3(4)1-10-6(8)11-5/h1-2H,(H3,8,9,10,11)
• InChIKey: VAQOHRRKRVCAIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• IUPAC Traditional name: 5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• Synonyms: 5-Iodo-7H-pyrrolo[2,3-d]pyrimidin-2-amine

Database IDs

• CAS Number: 1416354-36-3
• PubChem SID: 180677245
• PubChem CID: 70701096

CALCULATED PROPERTIES

• Acid pKa: 12.920883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16421756
• LogD (pH = 7.4): 1.1886301
• Log P: 1.294764
• Molar Refractivity: 51.7703 cm^3
• Polarizability: 19.488922 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%