4-chloro-1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one

• ChemBase ID: 63385
• Molecular Formular: C7H5ClN2O
• Molecular Mass: 168.5804
• Monoisotopic Mass: 168.00904047
• SMILES: c12NC(=O)Cc1c(Cl)ccn2
• Canonical SMILES: O=C1Nc2c(C1)c(Cl)ccn2
• InChI: InChI=1S/C7H5ClN2O/c8-5-1-2-9-7-4(5)3-6(11)10-7/h1-2H,3H2,(H,9,10,11)
• InChIKey: MUJHLWISGAWFPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one
• IUPAC Traditional name: 4-chloro-1H,3H-pyrrolo[2,3-b]pyridin-2-one
• Synonyms: 4-Chloro-1H-pyrrolo[2,3-b]pyridin-2(3H)-one

Database IDs

• CAS Number: 346599-62-0
• MDL Number: MFCD11518939
• PubChem SID: 162029124
• PubChem CID: 11194563

CALCULATED PROPERTIES

• Acid pKa: 11.498319
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0519631
• LogD (pH = 7.4): 1.0528346
• Log P: 1.0528799
• Molar Refractivity: 42.5463 cm^3
• Polarizability: 15.526406 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%