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

• ChemBase ID: 65670
• Molecular Formular: C7H5ClN2O
• Molecular Mass: 168.5804
• Monoisotopic Mass: 168.00904047
• SMILES: c1(c(nc2c(c1)cc[nH]2)O)Cl
• Canonical SMILES: Clc1cc2cc[nH]c2nc1O
• InChI: InChI=1S/C7H5ClN2O/c8-5-3-4-1-2-9-6(4)10-7(5)11/h1-3H,(H2,9,10,11)
• InChIKey: IPOFWBHQWOFZAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12962803
• PubChem SID: 162031409
• PubChem CID: 53412955

CALCULATED PROPERTIES

• Acid pKa: 10.104274
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.116722
• LogD (pH = 7.4): 2.1158879
• Log P: 2.1167343
• Molar Refractivity: 42.0394 cm^3
• Polarizability: 16.492453 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