5-chloro-6-iodo-1H-pyrrolo[2,3-b]pyridin-4-ol

• ChemBase ID: 65666
• Molecular Formular: C7H4ClIN2O
• Molecular Mass: 294.47693
• Monoisotopic Mass: 293.90568844
• SMILES: c1(c(nc2c(c1O)cc[nH]2)I)Cl
• Canonical SMILES: Ic1nc2[nH]ccc2c(c1Cl)O
• InChI: InChI=1S/C7H4ClIN2O/c8-4-5(12)3-1-2-10-7(3)11-6(4)9/h1-2H,(H2,10,11,12)
• InChIKey: BTPHFLZBMKUKQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-iodo-1H-pyrrolo[2,3-b]pyridin-4-ol
• IUPAC Traditional name: 5-chloro-6-iodo-1H-pyrrolo[2,3-b]pyridin-4-ol
• Synonyms: 5-Chloro-6-iodo-1H-pyrrolo[2,3-b]pyridin-4-ol

Database IDs

• MDL Number: MFCD20487051
• PubChem SID: 162031405
• PubChem CID: 71299144

CALCULATED PROPERTIES

• Acid pKa: 8.305882
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.483144
• LogD (pH = 7.4): 2.4340549
• Log P: 2.483809
• Molar Refractivity: 54.7965 cm^3
• Polarizability: 21.908867 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false