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

• ChemBase ID: 67849
• Molecular Formular: C6H3ClIN3
• Molecular Mass: 279.46559
• Monoisotopic Mass: 278.90602279
• SMILES: c1(nc2c(cn1)[nH]cc2I)Cl
• Canonical SMILES: Clc1ncc2c(n1)c(I)c[nH]2
• InChI: InChI=1S/C6H3ClIN3/c7-6-10-2-4-5(11-6)3(8)1-9-4/h1-2,9H
• InChIKey: INKBZIDRWUSKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1152475-50-7
• MDL Number: MFCD12406130
• PubChem SID: 162033584
• PubChem CID: 45588465

CALCULATED PROPERTIES

• Acid pKa: 11.728567
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.37181
• LogD (pH = 7.4): 2.3718226
• Log P: 2.3718426
• Molar Refractivity: 52.2979 cm^3
• Polarizability: 21.014317 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+%