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

• ChemBase ID: 65024
• Molecular Formular: C7H5ClN2O
• Molecular Mass: 168.5804
• Monoisotopic Mass: 168.00904047
• SMILES: c1c(nc2c(c1)NC(=O)C2)Cl
• Canonical SMILES: Clc1ccc2c(n1)CC(=O)N2
• InChI: InChI=1S/C7H5ClN2O/c8-6-2-1-4-5(9-6)3-7(11)10-4/h1-2H,3H2,(H,10,11)
• InChIKey: WYUIPMUZDFHKMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H,2H,3H-pyrrolo[3,2-b]pyridin-2-one
• IUPAC Traditional name: 5-chloro-1H,3H-pyrrolo[3,2-b]pyridin-2-one
• Synonyms: 1H-Pyrrolo[3,2-b]pyridin-2(3H)-one; 5-Chloro-1H-pyrrolo[3,2-b]pyridin-2(3H)-one

Database IDs

• CAS Number: 136888-08-9
• MDL Number: MFCD08062555
• PubChem SID: 162030763
• PubChem CID: 10654688

CALCULATED PROPERTIES

• Acid pKa: 11.889373
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0644493
• LogD (pH = 7.4): 1.0644361
• Log P: 1.0644499
• Molar Refractivity: 42.9221 cm^3
• Polarizability: 15.573663 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+%