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

• ChemBase ID: 67740
• Molecular Formular: C7H5ClN2O
• Molecular Mass: 168.5804
• Monoisotopic Mass: 168.00904047
• SMILES: c12c(ccc(n1)Cl)CC(=O)N2
• Canonical SMILES: Clc1ccc2c(n1)NC(=O)C2
• InChI: InChI=1S/C7H5ClN2O/c8-5-2-1-4-3-6(11)10-7(4)9-5/h1-2H,3H2,(H,9,10,11)
• InChIKey: UCWFVLDDBLQHPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 220896-14-0
• MDL Number: MFCD11518940
• PubChem SID: 162033475
• PubChem CID: 21907047

CALCULATED PROPERTIES

• Acid pKa: 11.688371
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2730559
• LogD (pH = 7.4): 1.2730356
• Log P: 1.2730571
• Molar Refractivity: 43.6076 cm^3
• Polarizability: 15.579023 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+%