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

• ChemBase ID: 288573
• Molecular Formular: C6H2Cl2IN3
• Molecular Mass: 313.91065
• Monoisotopic Mass: 312.86705044
• SMILES: Clc1nc2c(c(I)c[nH]2)c(Cl)n1
• Canonical SMILES: Clc1nc(Cl)c2c(n1)[nH]cc2I
• InChI: InChI=1S/C6H2Cl2IN3/c7-4-3-2(9)1-10-5(3)12-6(8)11-4/h1H,(H,10,11,12)
• InChIKey: RIRSSBIXHXMTLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1012785-51-1
• MDL Number: MFCD13189364
• PubChem SID: 180674104
• PubChem CID: 57415902

CALCULATED PROPERTIES

• Acid pKa: 11.685083
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1776757
• LogD (pH = 7.4): 3.1776545
• Log P: 3.1776762
• Molar Refractivity: 58.4886 cm^3
• Polarizability: 22.494757 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%