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

• ChemBase ID: 65690
• Molecular Formular: C7H4ClIN2O
• Molecular Mass: 294.47693
• Monoisotopic Mass: 293.90568844
• SMILES: c1(cnc2c(c1Cl)c(c[nH]2)I)O
• Canonical SMILES: Oc1cnc2c(c1Cl)c(I)c[nH]2
• InChI: InChI=1S/C7H4ClIN2O/c8-6-4(12)2-11-7-5(6)3(9)1-10-7/h1-2,12H,(H,10,11)
• InChIKey: KZWCKRUQKROLFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20487133
• PubChem SID: 162031429
• PubChem CID: 71299164

CALCULATED PROPERTIES

• Acid pKa: 8.702754
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4504967
• LogD (pH = 7.4): 2.4304924
• Log P: 2.4512212
• Molar Refractivity: 55.0884 cm^3
• Polarizability: 21.82727 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